GENERAL INFO
| Title: | imibenconazole_cis_CONF170_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208734 |
| 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 | 1.723776 |
| Cl2 | C21 | 1.733041 |
| Cl3 | C24 | 1.729011 |
| S4 | C10 | 1.832920 |
| S4 | C11 | 1.797336 |
| N5 | C9 | 1.435891 |
| N5 | N7 | 1.335526 |
| N5 | C18 | 1.331922 |
| N6 | C15 | 1.385972 |
| N6 | C11 | 1.258223 |
| N7 | C25 | 1.306407 |
| N8 | C25 | 1.346063 |
| N8 | C18 | 1.308656 |
| C9 | C11 | 1.505700 |
| C9 | H27 | 1.091649 |
| C9 | H26 | 1.089542 |
| C10 | C12 | 1.494752 |
| C10 | H28 | 1.090993 |
| C10 | H29 | 1.089945 |
| C12 | C14 | 1.394286 |
| C12 | C13 | 1.387685 |
| C13 | C16 | 1.389116 |
| C13 | H30 | 1.083231 |
| C14 | C17 | 1.381376 |
| C14 | H31 | 1.082769 |
| C15 | C19 | 1.398348 |
| C15 | C20 | 1.393524 |
| C16 | C21 | 1.381540 |
| C16 | H32 | 1.080797 |
| C17 | C21 | 1.388642 |
| C17 | H33 | 1.081283 |
| C18 | H34 | 1.078857 |
| C19 | C22 | 1.383077 |
| C20 | C23 | 1.383429 |
| C20 | H35 | 1.079601 |
| C22 | C24 | 1.383968 |
| C22 | H36 | 1.080709 |
| C23 | C24 | 1.384787 |
| C23 | H37 | 1.080969 |
| C25 | H38 | 1.078617 |
Solvation input
| CPCM Dielectric | -0.03519087Eh |
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 | -2653.52303861 | Eh |
| Nuclear Repulsion | 2897.08689483 | Eh |
| Electronic Energy | -5550.60993344 | Eh |
| One Electron Energy | -9409.82353797 | Eh |
| Two Electron Energy | 3859.21360453 | Eh |
| Potential Energy | -5300.79474837 | Eh |
| Kinetic Energy | 2647.27170976 | Eh |
| Virial Ratio | 2.00236142 | |
| Dispersion correction | -0.029483588 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.54145 | -0.42090 | 2.12055 |
| y | -24.00264 | 22.18128 | -1.82136 |
| z | -3.60444 | 1.92199 | -1.68245 |
| μ [Debye] | 8.29294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52303861 | Eh |
| Final Single Point Energy | -2653.5525222 | |
| CPCM Dielectric | -0.03519087 | Eh |
| Nuclear Repulsion | 2897.08689483 | Eh |
| Dispersion correction | -0.029483588 | Eh |
Report data
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