GENERAL INFO
| Title: | Orca cis file in electric field |
| Browse item: | https://iochembd.chem.ku.dk:443/browse/handle/100/363 |
| 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 | H21 | 1.094536 |
| C1 | H20 | 1.090702 |
| C1 | S2 | 1.816499 |
| C1 | H19 | 1.094493 |
| S2 | C3 | 1.765824 |
| C3 | C18 | 1.398061 |
| C3 | C4 | 1.402663 |
| C4 | H22 | 1.083487 |
| C4 | C5 | 1.379487 |
| C5 | C6 | 1.398706 |
| C5 | H23 | 1.081956 |
| C6 | C17 | 1.399328 |
| C6 | N7 | 1.407290 |
| N7 | N8 | 1.237196 |
| N8 | C9 | 1.408876 |
| C9 | C16 | 1.401885 |
| C9 | C10 | 1.401239 |
| C10 | H24 | 1.083324 |
| C10 | C11 | 1.381496 |
| C11 | C12 | 1.394950 |
| C11 | H25 | 1.085074 |
| C12 | C15 | 1.397581 |
| C12 | S13 | 1.785539 |
| S13 | C14 | 1.823129 |
| C14 | H26 | 1.089075 |
| C14 | H28 | 1.094327 |
| C14 | H27 | 1.090273 |
| C15 | C16 | 1.383595 |
| C15 | H29 | 1.083600 |
| C16 | H30 | 1.082580 |
| C17 | H31 | 1.083592 |
| C17 | C18 | 1.382898 |
| C18 | H32 | 1.082232 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1447.56288157588301 | Eh |
| Nuclear Repulsion | 1407.40774394925006 | Eh |
| Electronic Energy | -2854.97064851330833 | Eh |
| One Electron Energy | -4778.25270249452933 | Eh |
| Two Electron Energy | 1923.28205398122077 | Eh |
| Potential Energy | -2891.70036227217861 | Eh |
| Kinetic Energy | 1444.13748069629537 | Eh |
| Virial Ratio | 2.00237193544616 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1447.56288158 | Eh |
| Final Single Point Energy | -1447.60292712 | Eh |
| Nuclear Repulsion | 1407.40774395 | Eh |
Report data
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