GENERAL INFO
| Title: | imibenconazole_trans_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436834 |
| 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 | 1.728317 |
| Cl2 | C21 | 1.733901 |
| Cl3 | C24 | 1.731227 |
| S4 | C11 | 1.751268 |
| S4 | C10 | 1.817862 |
| N5 | C9 | 1.434492 |
| N5 | N7 | 1.333930 |
| N5 | C18 | 1.336113 |
| N6 | C11 | 1.258630 |
| N6 | C15 | 1.384749 |
| N7 | C25 | 1.307650 |
| N8 | C18 | 1.308587 |
| N8 | C25 | 1.348504 |
| C9 | H26 | 1.091271 |
| C9 | C11 | 1.513229 |
| C9 | H27 | 1.090964 |
| C10 | H28 | 1.089547 |
| C10 | H29 | 1.092303 |
| C10 | C12 | 1.499647 |
| C12 | C13 | 1.391069 |
| C12 | C14 | 1.389714 |
| C13 | H30 | 1.083183 |
| C13 | C16 | 1.385045 |
| C14 | H31 | 1.082337 |
| C14 | C17 | 1.386404 |
| C15 | C20 | 1.394580 |
| C15 | C19 | 1.397342 |
| C16 | C21 | 1.385964 |
| C16 | H32 | 1.081607 |
| C17 | C21 | 1.383786 |
| C17 | H33 | 1.081556 |
| C18 | H34 | 1.078922 |
| C19 | C22 | 1.385484 |
| C20 | H35 | 1.081700 |
| C20 | C23 | 1.381866 |
| C22 | C24 | 1.383036 |
| C22 | H36 | 1.081280 |
| C23 | C24 | 1.385601 |
| C23 | H37 | 1.081169 |
| C25 | H38 | 1.078788 |
Solvation input
| CPCM Dielectric | -0.02603606Eh |
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 | -2653.54080312 | Eh |
| Nuclear Repulsion | 2847.40190509 | Eh |
| Electronic Energy | -5500.94270822 | Eh |
| One Electron Energy | -9310.90302505 | Eh |
| Two Electron Energy | 3809.96031683 | Eh |
| Potential Energy | -5300.77982030 | Eh |
| Kinetic Energy | 2647.23901718 | Eh |
| Virial Ratio | 2.00238051 | |
| Dispersion correction | -0.027380013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.80759 | -0.26710 | -1.07469 |
| y | 18.40004 | -16.80490 | 1.59514 |
| z | -6.38135 | 6.30482 | -0.07653 |
| μ [Debye] | 4.89275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54080312 | Eh |
| Final Single Point Energy | -2653.56818314 | |
| CPCM Dielectric | -0.02603606 | Eh |
| Nuclear Repulsion | 2847.40190509 | Eh |
| Dispersion correction | -0.027380013 | Eh |
Report data
This HTML file
