GENERAL INFO
| Title: | imibenconazole_trans_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436769 |
| 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 | 1.726431 |
| Cl2 | C21 | 1.733524 |
| Cl3 | C24 | 1.731783 |
| S4 | C11 | 1.754585 |
| S4 | C10 | 1.819550 |
| N5 | C9 | 1.437280 |
| N5 | N7 | 1.336177 |
| N5 | C18 | 1.335108 |
| N6 | C11 | 1.259670 |
| N6 | C15 | 1.385082 |
| N7 | C25 | 1.305910 |
| N8 | C25 | 1.348013 |
| N8 | C18 | 1.308986 |
| C9 | H26 | 1.091644 |
| C9 | C11 | 1.513589 |
| C9 | H27 | 1.089711 |
| C10 | C12 | 1.499779 |
| C10 | H28 | 1.088263 |
| C10 | H29 | 1.091618 |
| C12 | C14 | 1.391668 |
| C12 | C13 | 1.390148 |
| C13 | H30 | 1.081849 |
| C13 | C16 | 1.386746 |
| C14 | H31 | 1.083003 |
| C14 | C17 | 1.385936 |
| C15 | C20 | 1.394458 |
| C15 | C19 | 1.393670 |
| C16 | C21 | 1.384516 |
| C16 | H32 | 1.081282 |
| C17 | C21 | 1.386574 |
| C17 | H33 | 1.081351 |
| C18 | H34 | 1.078346 |
| C19 | C22 | 1.384393 |
| C20 | C23 | 1.382290 |
| C20 | H35 | 1.082426 |
| C22 | C24 | 1.384365 |
| C22 | H36 | 1.081090 |
| C23 | C24 | 1.385129 |
| C23 | H37 | 1.080962 |
| C25 | H38 | 1.078374 |
Solvation input
| CPCM Dielectric | -0.03037461Eh |
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 | -2653.52709477 | Eh |
| Nuclear Repulsion | 2820.49622225 | Eh |
| Electronic Energy | -5474.02331701 | Eh |
| One Electron Energy | -9256.86389104 | Eh |
| Two Electron Energy | 3782.84057402 | Eh |
| Potential Energy | -5300.77357932 | Eh |
| Kinetic Energy | 2647.24648455 | Eh |
| Virial Ratio | 2.00237251 | |
| Dispersion correction | -0.026958525 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.27755 | 7.38835 | -1.88920 |
| y | 14.76017 | -12.70404 | 2.05613 |
| z | 4.08465 | -3.95418 | 0.13047 |
| μ [Debye] | 7.10513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52709477 | Eh |
| Final Single Point Energy | -2653.55405329 | |
| CPCM Dielectric | -0.03037461 | Eh |
| Nuclear Repulsion | 2820.49622225 | Eh |
| Dispersion correction | -0.026958525 | Eh |
Report data
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