GENERAL INFO
| Title: | imibenconazole_trans_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208595 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.728974 |
| Cl2 | C21 | 1.733559 |
| Cl3 | C24 | 1.730080 |
| S4 | C10 | 1.819450 |
| S4 | C11 | 1.751676 |
| N5 | C9 | 1.433498 |
| N5 | C18 | 1.337073 |
| N5 | N7 | 1.334489 |
| N6 | C15 | 1.383280 |
| N6 | C11 | 1.258156 |
| N7 | C25 | 1.307947 |
| N8 | C25 | 1.349145 |
| N8 | C18 | 1.308323 |
| C9 | C11 | 1.513440 |
| C9 | H27 | 1.091865 |
| C9 | H26 | 1.090788 |
| C10 | C12 | 1.499359 |
| C10 | H28 | 1.092058 |
| C10 | H29 | 1.088936 |
| C12 | C14 | 1.391196 |
| C12 | C13 | 1.390080 |
| C13 | C16 | 1.386044 |
| C13 | H30 | 1.082200 |
| C14 | C17 | 1.385388 |
| C14 | H31 | 1.083490 |
| C15 | C19 | 1.398525 |
| C15 | C20 | 1.394896 |
| C16 | C21 | 1.384056 |
| C16 | H32 | 1.081676 |
| C17 | C21 | 1.386205 |
| C17 | H33 | 1.081749 |
| C18 | H34 | 1.079108 |
| C19 | C22 | 1.384797 |
| C20 | C23 | 1.382196 |
| C20 | H35 | 1.081778 |
| C22 | C24 | 1.383467 |
| C22 | H36 | 1.081275 |
| C23 | C24 | 1.385810 |
| C23 | H37 | 1.081399 |
| C25 | H38 | 1.078790 |
Solvation input
| CPCM Dielectric | -0.02620128Eh |
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 | -2653.54011875 | Eh |
| Nuclear Repulsion | 2855.41350243 | Eh |
| Electronic Energy | -5508.95362117 | Eh |
| One Electron Energy | -9326.94335047 | Eh |
| Two Electron Energy | 3817.98972929 | Eh |
| Potential Energy | -5300.76606897 | Eh |
| Kinetic Energy | 2647.22595023 | Eh |
| Virial Ratio | 2.00238520 | |
| Dispersion correction | -0.027479954 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.99776 | 0.85681 | -1.14095 |
| y | 18.58923 | -16.90800 | 1.68123 |
| z | 5.74515 | -5.86801 | -0.12286 |
| μ [Debye] | 5.17391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54011875 | Eh |
| Final Single Point Energy | -2653.5675987 | |
| CPCM Dielectric | -0.02620128 | Eh |
| Nuclear Repulsion | 2855.41350243 | Eh |
| Dispersion correction | -0.027479954 | Eh |
Report data
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