GENERAL INFO
| Title: | imibenconazole_trans_CONF88_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436841 |
| 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 | 1.723783 |
| Cl2 | C21 | 1.726538 |
| Cl3 | C24 | 1.725851 |
| S4 | C10 | 1.821135 |
| S4 | C11 | 1.761411 |
| N5 | C18 | 1.340517 |
| N5 | N7 | 1.337134 |
| N5 | C9 | 1.442365 |
| N6 | C11 | 1.264107 |
| N6 | C15 | 1.394364 |
| N7 | C25 | 1.311589 |
| N8 | C18 | 1.307735 |
| N8 | C25 | 1.347856 |
| C9 | H27 | 1.089662 |
| C9 | H26 | 1.087893 |
| C9 | C11 | 1.508655 |
| C10 | H29 | 1.088789 |
| C10 | H28 | 1.092885 |
| C10 | C12 | 1.501640 |
| C12 | C14 | 1.391366 |
| C12 | C13 | 1.391015 |
| C13 | C16 | 1.387021 |
| C13 | H30 | 1.083756 |
| C14 | H31 | 1.082357 |
| C14 | C17 | 1.383741 |
| C15 | C20 | 1.391027 |
| C15 | C19 | 1.394831 |
| C16 | H32 | 1.081076 |
| C16 | C21 | 1.384243 |
| C17 | H33 | 1.081144 |
| C17 | C21 | 1.387203 |
| C18 | H34 | 1.079415 |
| C19 | C22 | 1.384262 |
| C20 | C23 | 1.383222 |
| C20 | H35 | 1.081782 |
| C22 | C24 | 1.384586 |
| C22 | H36 | 1.080639 |
| C23 | H37 | 1.080697 |
| C23 | C24 | 1.385056 |
| C25 | H38 | 1.078468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51237093 | Eh |
| Nuclear Repulsion | 2698.37847095 | Eh |
| Electronic Energy | -5351.89084189 | Eh |
| One Electron Energy | -9011.82462740 | Eh |
| Two Electron Energy | 3659.93378552 | Eh |
| Potential Energy | -5300.74068689 | Eh |
| Kinetic Energy | 2647.22831596 | Eh |
| Virial Ratio | 2.00237382 | |
| Dispersion correction | -0.022894325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.65379 | -1.82783 | -0.17403 |
| y | 22.40385 | -22.03180 | 0.37205 |
| z | 2.83409 | -3.01966 | -0.18557 |
| μ [Debye] | 1.14562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51237093 | Eh |
| Final Single Point Energy | -2653.53526526 | |
| Nuclear Repulsion | 2698.37847095 | Eh |
| Dispersion correction | -0.022894325 | Eh |
Report data
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