GENERAL INFO
| Title: | /Azobenzene Orca structures B2Azo |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/361 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Leitherer, Susanne |
| Formula: | C26H22B2N2O4S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H38 | 1.088921 |
| C1 | H37 | 1.089826 |
| C1 | S2 | 1.819898 |
| C1 | H39 | 1.088938 |
| S2 | C3 | 1.785048 |
| C3 | C4 | 1.388979 |
| C3 | C8 | 1.391244 |
| C4 | H40 | 1.082880 |
| C4 | C5 | 1.385543 |
| C5 | H41 | 1.079908 |
| C5 | C6 | 1.393354 |
| C6 | C7 | 1.396239 |
| C6 | N9 | 1.419197 |
| C7 | H42 | 1.078855 |
| C7 | C8 | 1.383818 |
| C8 | H43 | 1.083006 |
| N9 | B28 | 1.419984 |
| N9 | N10 | 1.406054 |
| N10 | B11 | 1.419981 |
| N10 | C20 | 1.419195 |
| B11 | O19 | 1.386342 |
| B11 | O12 | 1.385928 |
| O12 | C13 | 1.378235 |
| C13 | C14 | 1.373505 |
| C13 | C18 | 1.386488 |
| C14 | H44 | 1.081720 |
| C14 | C15 | 1.395716 |
| C15 | H45 | 1.082562 |
| C15 | C16 | 1.389662 |
| C16 | C17 | 1.395514 |
| C16 | H46 | 1.082615 |
| C17 | H47 | 1.081653 |
| C17 | C18 | 1.374238 |
| C18 | O19 | 1.373180 |
| C20 | C25 | 1.396235 |
| C20 | C21 | 1.393349 |
| C21 | H48 | 1.079912 |
| C21 | C22 | 1.385549 |
| C22 | C23 | 1.388976 |
| C22 | H49 | 1.082881 |
| C23 | S26 | 1.785049 |
| C23 | C24 | 1.391242 |
| C24 | H50 | 1.083006 |
| C24 | C25 | 1.383816 |
| C25 | H51 | 1.078857 |
| S26 | C27 | 1.819896 |
| C27 | H54 | 1.088937 |
| C27 | H53 | 1.089825 |
| C27 | H52 | 1.088922 |
| B28 | O36 | 1.385920 |
| B28 | O29 | 1.386337 |
| O29 | C30 | 1.373178 |
| C30 | C35 | 1.386496 |
| C30 | C31 | 1.374239 |
| C31 | H55 | 1.081654 |
| C31 | C32 | 1.395512 |
| C32 | H56 | 1.082615 |
| C32 | C33 | 1.389658 |
| C33 | H57 | 1.082563 |
| C33 | C34 | 1.395713 |
| C34 | C35 | 1.373505 |
| C34 | H58 | 1.081720 |
| C35 | O36 | 1.378237 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2260.38139520592267 | Eh |
| Nuclear Repulsion | 3963.95942982270299 | Eh |
| Electronic Energy | -6224.34081726508157 | Eh |
| One Electron Energy | -10979.46567451957162 | Eh |
| Two Electron Energy | 4755.12485725449005 | Eh |
| Potential Energy | -4514.66834124050001 | Eh |
| Kinetic Energy | 2254.28694603457780 | Eh |
| Virial Ratio | 2.00270349308550 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.000275562 | -0.004806945 | -0.004531382 |
| y | 0.000694517 | -0.003985960 | -0.003291444 |
| z | 0.124337761 | -2.187619041 | -2.063281280 |
| μ [Debye] | 5.244463551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2260.38139521 | Eh |
| Final Single Point Energy | -2260.38351799 | Eh |
| Nuclear Repulsion | 3963.95942982 | Eh |
Report data
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