GENERAL INFO
| Title: | imibenconazole_cis_CONF164_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208813 |
| 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 | 1.723358 |
| Cl2 | C21 | 1.732934 |
| Cl3 | C24 | 1.729448 |
| S4 | C10 | 1.831808 |
| S4 | C11 | 1.801372 |
| N5 | C9 | 1.434487 |
| N5 | N7 | 1.334077 |
| N5 | C18 | 1.334075 |
| N6 | C15 | 1.385121 |
| N6 | C11 | 1.254629 |
| N7 | C25 | 1.307336 |
| N8 | C25 | 1.347911 |
| N8 | C18 | 1.309476 |
| C9 | C11 | 1.506688 |
| C9 | H26 | 1.092260 |
| C9 | H27 | 1.090289 |
| C10 | C12 | 1.495379 |
| C10 | H29 | 1.091675 |
| C10 | H28 | 1.090157 |
| C12 | C13 | 1.394383 |
| C12 | C14 | 1.387496 |
| C13 | C16 | 1.381280 |
| C13 | H30 | 1.082948 |
| C14 | C17 | 1.389083 |
| C14 | H31 | 1.083243 |
| C15 | C19 | 1.397650 |
| C15 | C20 | 1.393785 |
| C16 | C21 | 1.388766 |
| C16 | H32 | 1.081388 |
| C17 | C21 | 1.381400 |
| C17 | H33 | 1.081063 |
| C18 | H34 | 1.078693 |
| C19 | C22 | 1.383490 |
| C20 | C23 | 1.383149 |
| C20 | H35 | 1.080199 |
| C22 | C24 | 1.384055 |
| C22 | H36 | 1.080692 |
| C23 | C24 | 1.384999 |
| C23 | H37 | 1.081126 |
| C25 | H38 | 1.079011 |
Solvation input
| CPCM Dielectric | -0.03085970Eh |
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 | -2653.53383501 | Eh |
| Nuclear Repulsion | 2879.80791873 | Eh |
| Electronic Energy | -5533.34175374 | Eh |
| One Electron Energy | -9375.33098388 | Eh |
| Two Electron Energy | 3841.98923014 | Eh |
| Potential Energy | -5300.77752788 | Eh |
| Kinetic Energy | 2647.24369287 | Eh |
| Virial Ratio | 2.00237611 | |
| Dispersion correction | -0.028856390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.59817 | -1.23503 | 2.36314 |
| y | -22.06838 | 20.77287 | -1.29551 |
| z | 9.83254 | -8.41157 | 1.42097 |
| μ [Debye] | 7.74391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53383501 | Eh |
| Final Single Point Energy | -2653.5626914 | |
| CPCM Dielectric | -0.0308597 | Eh |
| Nuclear Repulsion | 2879.80791873 | Eh |
| Dispersion correction | -0.028856390 | Eh |
Report data
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