GENERAL INFO
| Title: | imibenconazole_trans_CONF66_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208645 |
| 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 | 1.726771 |
| Cl2 | C21 | 1.727604 |
| Cl3 | C24 | 1.724856 |
| S4 | C10 | 1.815777 |
| S4 | C11 | 1.753365 |
| N5 | C9 | 1.438574 |
| N5 | C18 | 1.342096 |
| N5 | N7 | 1.335309 |
| N6 | C15 | 1.388578 |
| N6 | C11 | 1.260651 |
| N7 | C25 | 1.310007 |
| N8 | C25 | 1.350740 |
| N8 | C18 | 1.307199 |
| C9 | C11 | 1.516661 |
| C9 | H27 | 1.090151 |
| C9 | H26 | 1.089442 |
| C10 | C12 | 1.502393 |
| C10 | H28 | 1.092446 |
| C10 | H29 | 1.088996 |
| C12 | C14 | 1.391338 |
| C12 | C13 | 1.389191 |
| C13 | C16 | 1.386458 |
| C13 | H30 | 1.082551 |
| C14 | C17 | 1.385116 |
| C14 | H31 | 1.082952 |
| C15 | C19 | 1.395812 |
| C15 | C20 | 1.394580 |
| C16 | C21 | 1.385532 |
| C16 | H32 | 1.081324 |
| C17 | C21 | 1.386586 |
| C17 | H33 | 1.081213 |
| C18 | H34 | 1.079829 |
| C19 | C22 | 1.385985 |
| C20 | C23 | 1.382074 |
| C20 | H35 | 1.082711 |
| C22 | C24 | 1.383696 |
| C22 | H36 | 1.080705 |
| C23 | C24 | 1.386765 |
| C23 | H37 | 1.080818 |
| C25 | H38 | 1.078486 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51034033 | Eh |
| Nuclear Repulsion | 2764.18153800 | Eh |
| Electronic Energy | -5417.69187833 | Eh |
| One Electron Energy | -9143.33599753 | Eh |
| Two Electron Energy | 3725.64411920 | Eh |
| Potential Energy | -5300.74099365 | Eh |
| Kinetic Energy | 2647.23065332 | Eh |
| Virial Ratio | 2.00237217 | |
| Dispersion correction | -0.025057350 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.50342 | 8.13630 | -0.36712 |
| y | 14.68595 | -14.91469 | -0.22874 |
| z | -1.74656 | 2.48199 | 0.73542 |
| μ [Debye] | 2.16866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51034033 | Eh |
| Final Single Point Energy | -2653.53539768 | |
| Nuclear Repulsion | 2764.181538 | Eh |
| Dispersion correction | -0.025057350 | Eh |
Report data
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