GENERAL INFO
| Title: | imibenconazole_cis_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436950 |
| 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 | 1.724138 |
| Cl2 | C21 | 1.734178 |
| Cl3 | C24 | 1.730978 |
| S4 | C11 | 1.750990 |
| S4 | C10 | 1.817142 |
| N5 | C18 | 1.337330 |
| N5 | N7 | 1.333486 |
| N5 | C9 | 1.435359 |
| N6 | C11 | 1.260384 |
| N6 | C15 | 1.386380 |
| N7 | C25 | 1.306762 |
| N8 | C25 | 1.349129 |
| N8 | C18 | 1.308974 |
| C9 | H26 | 1.089216 |
| C9 | H27 | 1.091834 |
| C9 | C11 | 1.513182 |
| C10 | H29 | 1.092272 |
| C10 | H28 | 1.089258 |
| C10 | C12 | 1.500474 |
| C12 | C14 | 1.390865 |
| C12 | C13 | 1.389773 |
| C13 | C16 | 1.386260 |
| C13 | H30 | 1.082483 |
| C14 | H31 | 1.083204 |
| C14 | C17 | 1.385309 |
| C15 | C19 | 1.398585 |
| C15 | C20 | 1.393794 |
| C16 | C21 | 1.384105 |
| C16 | H32 | 1.081630 |
| C17 | H33 | 1.081767 |
| C17 | C21 | 1.385809 |
| C18 | H34 | 1.079099 |
| C19 | C22 | 1.386080 |
| C20 | H35 | 1.082165 |
| C20 | C23 | 1.383420 |
| C22 | C24 | 1.384240 |
| C22 | H36 | 1.081345 |
| C23 | C24 | 1.385817 |
| C23 | H37 | 1.081233 |
| C25 | H38 | 1.079370 |
Solvation input
| CPCM Dielectric | -0.02865768Eh |
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 | -2653.54104320 | Eh |
| Nuclear Repulsion | 2787.65292408 | Eh |
| Electronic Energy | -5441.19396728 | Eh |
| One Electron Energy | -9191.62269480 | Eh |
| Two Electron Energy | 3750.42872752 | Eh |
| Potential Energy | -5300.77241612 | Eh |
| Kinetic Energy | 2647.23137292 | Eh |
| Virial Ratio | 2.00238350 | |
| Dispersion correction | -0.024349238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.59925 | -0.27316 | -0.87241 |
| y | -20.65504 | 19.50905 | -1.14600 |
| z | -6.18387 | 4.02945 | -2.15442 |
| μ [Debye] | 6.58710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5410432 | Eh |
| Final Single Point Energy | -2653.56539244 | |
| CPCM Dielectric | -0.02865768 | Eh |
| Nuclear Repulsion | 2787.65292408 | Eh |
| Dispersion correction | -0.024349238 | Eh |
Report data
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