GENERAL INFO
| Title: | Orca trans structure in electric field |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/362 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Leitherer, Susanne |
| Formula: | C14H14N2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H20 | 1.089613 |
| C1 | H21 | 1.089687 |
| C1 | H19 | 1.089249 |
| C1 | S2 | 1.828299 |
| S2 | C3 | 1.784401 |
| C3 | C4 | 1.401080 |
| C3 | C18 | 1.393242 |
| C4 | H22 | 1.084164 |
| C4 | C5 | 1.380999 |
| C5 | C6 | 1.400062 |
| C5 | H23 | 1.080038 |
| C6 | N7 | 1.420930 |
| C6 | C17 | 1.392987 |
| N7 | N8 | 1.254055 |
| N8 | C9 | 1.405916 |
| C9 | C16 | 1.393729 |
| C9 | C10 | 1.398060 |
| C10 | H24 | 1.081352 |
| C10 | C11 | 1.376321 |
| C11 | H25 | 1.089949 |
| C11 | C12 | 1.407393 |
| C12 | S13 | 1.768621 |
| C12 | C15 | 1.397561 |
| S13 | C14 | 1.819720 |
| C14 | H26 | 1.090629 |
| C14 | H28 | 1.091467 |
| C14 | H27 | 1.091169 |
| C15 | C16 | 1.385897 |
| C15 | H29 | 1.090925 |
| C16 | H30 | 1.084243 |
| C17 | C18 | 1.386521 |
| C17 | H31 | 1.087052 |
| C18 | H32 | 1.086376 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1447.59962294036200 | Eh |
| Nuclear Repulsion | 1328.58781818755938 | Eh |
| Electronic Energy | -2776.18741060046068 | Eh |
| One Electron Energy | -4620.33056576538638 | Eh |
| Two Electron Energy | 1844.14315516492570 | Eh |
| Potential Energy | -2891.76567420329638 | Eh |
| Kinetic Energy | 1444.16605126293439 | Eh |
| Virial Ratio | 2.00237754631777 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1447.59962294 | Eh |
| Final Single Point Energy | -1447.62581282 | Eh |
| Nuclear Repulsion | 1328.58781819 | Eh |
Report data
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