GENERAL INFO
| Title: | imibenconazole_trans_CONF70_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436852 |
| 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 | 1.731390 |
| Cl2 | C21 | 1.726422 |
| Cl3 | C24 | 1.724928 |
| S4 | C11 | 1.746365 |
| S4 | C10 | 1.819033 |
| N5 | C18 | 1.342853 |
| N5 | N7 | 1.335419 |
| N5 | C9 | 1.433227 |
| N6 | C11 | 1.260330 |
| N6 | C15 | 1.388795 |
| N7 | C25 | 1.310407 |
| N8 | C18 | 1.305417 |
| N8 | C25 | 1.350393 |
| C9 | H27 | 1.091599 |
| C9 | H26 | 1.091649 |
| C9 | C11 | 1.518721 |
| C10 | H28 | 1.089692 |
| C10 | H29 | 1.089197 |
| C10 | C12 | 1.497673 |
| C12 | C14 | 1.390191 |
| C12 | C13 | 1.390423 |
| C13 | H30 | 1.083137 |
| C13 | C16 | 1.384874 |
| C14 | H31 | 1.083055 |
| C14 | C17 | 1.384928 |
| C15 | C20 | 1.394029 |
| C15 | C19 | 1.395115 |
| C16 | C21 | 1.385938 |
| C16 | H32 | 1.081043 |
| C17 | C21 | 1.385857 |
| C17 | H33 | 1.081085 |
| C18 | H34 | 1.079442 |
| C19 | C22 | 1.385204 |
| C20 | H35 | 1.081167 |
| C20 | C23 | 1.380956 |
| C22 | H36 | 1.080799 |
| C22 | C24 | 1.383002 |
| C23 | H37 | 1.080694 |
| C23 | C24 | 1.386244 |
| C25 | H38 | 1.078678 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51251827 | Eh |
| Nuclear Repulsion | 2627.86212235 | Eh |
| Electronic Energy | -5281.37464062 | Eh |
| One Electron Energy | -8871.07295766 | Eh |
| Two Electron Energy | 3589.69831704 | Eh |
| Potential Energy | -5300.73541732 | Eh |
| Kinetic Energy | 2647.22289905 | Eh |
| Virial Ratio | 2.00237593 | |
| Dispersion correction | -0.022655113 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.66350 | 2.12805 | -0.53545 |
| y | 8.56353 | -8.58842 | -0.02489 |
| z | -3.86905 | 4.14528 | 0.27623 |
| μ [Debye] | 1.53275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51251827 | Eh |
| Final Single Point Energy | -2653.53517338 | |
| Nuclear Repulsion | 2627.86212235 | Eh |
| Dispersion correction | -0.022655113 | Eh |
Report data
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