GENERAL INFO
| Title: | imibenconazole_trans_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208505 |
| 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 | 1.730268 |
| Cl2 | C21 | 1.732500 |
| Cl3 | C24 | 1.730297 |
| S4 | C10 | 1.820914 |
| S4 | C11 | 1.750698 |
| N5 | C9 | 1.434979 |
| N5 | N7 | 1.335343 |
| N5 | C18 | 1.334643 |
| N6 | C15 | 1.389191 |
| N6 | C11 | 1.263504 |
| N7 | C25 | 1.306733 |
| N8 | C25 | 1.347095 |
| N8 | C18 | 1.307985 |
| C9 | C11 | 1.515496 |
| C9 | H26 | 1.090897 |
| C9 | H27 | 1.090618 |
| C10 | C12 | 1.497402 |
| C10 | H28 | 1.089885 |
| C10 | H29 | 1.088721 |
| C12 | C14 | 1.393118 |
| C12 | C13 | 1.389387 |
| C13 | C16 | 1.388468 |
| C13 | H30 | 1.082713 |
| C14 | C17 | 1.383970 |
| C14 | H31 | 1.083209 |
| C15 | C19 | 1.396356 |
| C15 | C20 | 1.394678 |
| C16 | C21 | 1.384040 |
| C16 | H32 | 1.081237 |
| C17 | C21 | 1.387981 |
| C17 | H33 | 1.081258 |
| C18 | H34 | 1.078610 |
| C19 | C22 | 1.385186 |
| C20 | C23 | 1.381963 |
| C20 | H35 | 1.081139 |
| C22 | C24 | 1.382940 |
| C22 | H36 | 1.081078 |
| C23 | C24 | 1.385441 |
| C23 | H37 | 1.080986 |
| C25 | H38 | 1.078413 |
Solvation input
| CPCM Dielectric | -0.02966073Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.53061863 | Eh |
| Nuclear Repulsion | 2642.80432548 | Eh |
| Electronic Energy | -5296.33494411 | Eh |
| One Electron Energy | -8901.26464483 | Eh |
| Two Electron Energy | 3604.92970071 | Eh |
| Potential Energy | -5300.76130004 | Eh |
| Kinetic Energy | 2647.23068140 | Eh |
| Virial Ratio | 2.00237982 | |
| Dispersion correction | -0.022830305 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.48864 | 4.93290 | -0.55574 |
| y | 3.25619 | -2.13971 | 1.11648 |
| z | 5.28783 | -5.97324 | -0.68541 |
| μ [Debye] | 3.61719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53061863 | Eh |
| Final Single Point Energy | -2653.55344894 | |
| CPCM Dielectric | -0.02966073 | Eh |
| Nuclear Repulsion | 2642.80432548 | Eh |
| Dispersion correction | -0.022830305 | Eh |
Report data
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