GENERAL INFO
| Title: | imibenconazole_cis_CONF66_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208708 |
| 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 | 1.725271 |
| Cl2 | C21 | 1.733747 |
| Cl3 | C24 | 1.729425 |
| S4 | C10 | 1.813353 |
| S4 | C11 | 1.757739 |
| N5 | C9 | 1.433350 |
| N5 | N7 | 1.335979 |
| N5 | C18 | 1.332267 |
| N6 | C15 | 1.385678 |
| N6 | C11 | 1.259853 |
| N7 | C25 | 1.305422 |
| N8 | C25 | 1.346860 |
| N8 | C18 | 1.309601 |
| C9 | C11 | 1.518001 |
| C9 | H26 | 1.090543 |
| C9 | H27 | 1.089196 |
| C10 | C12 | 1.503465 |
| C10 | H29 | 1.093225 |
| C10 | H28 | 1.088749 |
| C12 | C14 | 1.392075 |
| C12 | C13 | 1.388673 |
| C13 | C16 | 1.386214 |
| C13 | H30 | 1.081835 |
| C14 | C17 | 1.384916 |
| C14 | H31 | 1.082817 |
| C15 | C19 | 1.396348 |
| C15 | C20 | 1.393299 |
| C16 | C21 | 1.384497 |
| C16 | H32 | 1.081308 |
| C17 | C21 | 1.384773 |
| C17 | H33 | 1.080893 |
| C18 | H34 | 1.077956 |
| C19 | C22 | 1.384650 |
| C20 | C23 | 1.382629 |
| C20 | H35 | 1.081849 |
| C22 | C24 | 1.382160 |
| C22 | H36 | 1.080699 |
| C23 | C24 | 1.385495 |
| C23 | H37 | 1.080957 |
| C25 | H38 | 1.078381 |
Solvation input
| CPCM Dielectric | -0.03506318Eh |
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 | -2653.52627007 | Eh |
| Nuclear Repulsion | 2858.78285940 | Eh |
| Electronic Energy | -5512.30912947 | Eh |
| One Electron Energy | -9333.45613767 | Eh |
| Two Electron Energy | 3821.14700820 | Eh |
| Potential Energy | -5300.78363719 | Eh |
| Kinetic Energy | 2647.25736712 | Eh |
| Virial Ratio | 2.00236807 | |
| Dispersion correction | -0.028301354 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.85350 | 5.88917 | 1.03567 |
| y | -19.71091 | 17.97494 | -1.73597 |
| z | -8.91429 | 5.99674 | -2.91755 |
| μ [Debye] | 9.02188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52627007 | Eh |
| Final Single Point Energy | -2653.55457142 | |
| CPCM Dielectric | -0.03506318 | Eh |
| Nuclear Repulsion | 2858.7828594 | Eh |
| Dispersion correction | -0.028301354 | Eh |
Report data
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