GENERAL INFO
| Title: | imibenconazole_trans_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436845 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.731144 |
| Cl2 | C21 | 1.727573 |
| Cl3 | C24 | 1.725099 |
| S4 | C11 | 1.749008 |
| S4 | C10 | 1.816272 |
| N5 | C18 | 1.342795 |
| N5 | N7 | 1.335174 |
| N5 | C9 | 1.432622 |
| N6 | C15 | 1.387701 |
| N6 | C11 | 1.257609 |
| N7 | C25 | 1.309948 |
| N8 | C18 | 1.305256 |
| N8 | C25 | 1.350686 |
| C9 | H27 | 1.091492 |
| C9 | H26 | 1.091285 |
| C9 | C11 | 1.518336 |
| C10 | C12 | 1.500088 |
| C10 | H28 | 1.091716 |
| C10 | H29 | 1.089470 |
| C12 | C13 | 1.390942 |
| C12 | C14 | 1.389333 |
| C13 | H30 | 1.083450 |
| C13 | C16 | 1.383985 |
| C14 | H31 | 1.081713 |
| C14 | C17 | 1.386286 |
| C15 | C19 | 1.394418 |
| C15 | C20 | 1.394435 |
| C16 | H32 | 1.081043 |
| C16 | C21 | 1.386494 |
| C17 | H33 | 1.081221 |
| C17 | C21 | 1.384623 |
| C18 | H34 | 1.079515 |
| C19 | C22 | 1.385126 |
| C20 | C23 | 1.381151 |
| C20 | H35 | 1.081697 |
| C22 | C24 | 1.383056 |
| C22 | H36 | 1.080790 |
| C23 | C24 | 1.386386 |
| C23 | H37 | 1.080733 |
| C25 | H38 | 1.078526 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51140266 | Eh |
| Nuclear Repulsion | 2767.99049604 | Eh |
| Electronic Energy | -5421.50189869 | Eh |
| One Electron Energy | -9151.65691232 | Eh |
| Two Electron Energy | 3730.15501363 | Eh |
| Potential Energy | -5300.74431347 | Eh |
| Kinetic Energy | 2647.23291082 | Eh |
| Virial Ratio | 2.00237172 | |
| Dispersion correction | -0.025222078 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.10119 | 7.47591 | -0.62528 |
| y | 11.59377 | -10.72212 | 0.87166 |
| z | -0.07935 | 1.05802 | 0.97867 |
| μ [Debye] | 3.69091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51140266 | Eh |
| Final Single Point Energy | -2653.53662473 | |
| Nuclear Repulsion | 2767.99049604 | Eh |
| Dispersion correction | -0.025222078 | Eh |
Report data
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