GENERAL INFO
| Title: | imibenconazole_trans_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436805 |
| 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 | 1.723894 |
| Cl2 | C21 | 1.733674 |
| Cl3 | C24 | 1.731385 |
| S4 | C10 | 1.819440 |
| S4 | C11 | 1.752742 |
| N5 | N7 | 1.333331 |
| N5 | C18 | 1.336431 |
| N5 | C9 | 1.434509 |
| N6 | C11 | 1.258711 |
| N6 | C15 | 1.384504 |
| N7 | C25 | 1.307216 |
| N8 | C18 | 1.308282 |
| N8 | C25 | 1.348838 |
| C9 | H27 | 1.090993 |
| C9 | C11 | 1.515050 |
| C9 | H26 | 1.090632 |
| C10 | C12 | 1.499498 |
| C10 | H29 | 1.089012 |
| C10 | H28 | 1.091930 |
| C12 | C13 | 1.391875 |
| C12 | C14 | 1.390080 |
| C13 | H30 | 1.083422 |
| C13 | C16 | 1.385492 |
| C14 | H31 | 1.081865 |
| C14 | C17 | 1.387028 |
| C15 | C20 | 1.394638 |
| C15 | C19 | 1.394918 |
| C16 | C21 | 1.386766 |
| C16 | H32 | 1.081615 |
| C17 | H33 | 1.081584 |
| C17 | C21 | 1.384458 |
| C18 | H34 | 1.078265 |
| C19 | C22 | 1.384224 |
| C20 | C23 | 1.383445 |
| C20 | H35 | 1.082752 |
| C22 | H36 | 1.081220 |
| C22 | C24 | 1.384656 |
| C23 | C24 | 1.384985 |
| C23 | H37 | 1.081326 |
| C25 | H38 | 1.078418 |
Solvation input
| CPCM Dielectric | -0.02912660Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.54044868 | Eh |
| Nuclear Repulsion | 2799.81290088 | Eh |
| Electronic Energy | -5453.35334957 | Eh |
| One Electron Energy | -9215.48716071 | Eh |
| Two Electron Energy | 3762.13381115 | Eh |
| Potential Energy | -5300.77799368 | Eh |
| Kinetic Energy | 2647.23754499 | Eh |
| Virial Ratio | 2.00238094 | |
| Dispersion correction | -0.026171016 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.89730 | 6.23829 | -1.65901 |
| y | 14.75254 | -13.39006 | 1.36248 |
| z | -3.50529 | 2.42759 | -1.07771 |
| μ [Debye] | 6.10566 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54044868 | Eh |
| Final Single Point Energy | -2653.5666197 | |
| CPCM Dielectric | -0.0291266 | Eh |
| Nuclear Repulsion | 2799.81290088 | Eh |
| Dispersion correction | -0.026171016 | Eh |
Report data
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