GENERAL INFO
| Title: | Orca B2Azo in electric field |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/364 |
| 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 | H39 | 1.096878 |
| C1 | S2 | 1.828199 |
| C1 | H38 | 1.092753 |
| C1 | H37 | 1.089657 |
| S2 | C3 | 1.783144 |
| C3 | C8 | 1.390185 |
| C3 | C4 | 1.391482 |
| C4 | H40 | 1.083908 |
| C4 | C5 | 1.387521 |
| C5 | H41 | 1.080680 |
| C5 | C6 | 1.390167 |
| C6 | N9 | 1.444266 |
| C6 | C7 | 1.390664 |
| C7 | H42 | 1.078026 |
| C7 | C8 | 1.385576 |
| C8 | H43 | 1.082520 |
| N9 | B28 | 1.393415 |
| N9 | N10 | 1.410786 |
| N10 | C20 | 1.444429 |
| N10 | B11 | 1.393726 |
| B11 | O12 | 1.402287 |
| B11 | O19 | 1.413512 |
| O12 | C13 | 1.354496 |
| C13 | C18 | 1.394342 |
| C13 | C14 | 1.374112 |
| C14 | H44 | 1.081513 |
| C14 | C15 | 1.398481 |
| C15 | H45 | 1.085137 |
| C15 | C16 | 1.387161 |
| C16 | C17 | 1.399357 |
| C16 | H46 | 1.085511 |
| C17 | C18 | 1.375314 |
| C17 | H47 | 1.081796 |
| C18 | O19 | 1.352673 |
| C20 | C25 | 1.390838 |
| C20 | C21 | 1.390390 |
| C21 | H48 | 1.081340 |
| C21 | C22 | 1.387352 |
| C22 | H49 | 1.084266 |
| C22 | C23 | 1.391828 |
| C23 | S26 | 1.783856 |
| C23 | C24 | 1.390069 |
| C24 | H50 | 1.082430 |
| C24 | C25 | 1.385240 |
| C25 | H51 | 1.078048 |
| S26 | C27 | 1.830829 |
| C27 | H54 | 1.099111 |
| C27 | H52 | 1.094208 |
| C27 | H53 | 1.090159 |
| B28 | O36 | 1.402259 |
| B28 | O29 | 1.413051 |
| O29 | C30 | 1.352601 |
| C30 | C31 | 1.375247 |
| C30 | C35 | 1.394155 |
| C31 | C32 | 1.399348 |
| C31 | H55 | 1.081678 |
| C32 | C33 | 1.387023 |
| C32 | H56 | 1.085233 |
| C33 | C34 | 1.398399 |
| C33 | H57 | 1.085084 |
| C34 | H58 | 1.082037 |
| C34 | C35 | 1.374028 |
| C35 | O36 | 1.354293 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2260.39206906021809 | Eh |
| Nuclear Repulsion | 3964.24196013136907 | Eh |
| Electronic Energy | -6224.63402045349903 | Eh |
| One Electron Energy | -10979.11964583151894 | Eh |
| Two Electron Energy | 4754.48562537801990 | Eh |
| Potential Energy | -4514.71363294961429 | Eh |
| Kinetic Energy | 2254.32156388939620 | Eh |
| Virial Ratio | 2.00269283019249 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2260.39206906 | Eh |
| Final Single Point Energy | -2260.40334962 | Eh |
| Nuclear Repulsion | 3964.24196013 | Eh |
Report data
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