GENERAL INFO
| Title: | imibenconazole_trans_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436870 |
| 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 | 1.726215 |
| Cl2 | C21 | 1.728035 |
| Cl3 | C24 | 1.725395 |
| S4 | C11 | 1.749378 |
| S4 | C10 | 1.816508 |
| N5 | N7 | 1.337028 |
| N5 | C9 | 1.432895 |
| N5 | C18 | 1.342734 |
| N6 | C15 | 1.387988 |
| N6 | C11 | 1.261849 |
| N7 | C25 | 1.309719 |
| N8 | C25 | 1.350442 |
| N8 | C18 | 1.306262 |
| C9 | H27 | 1.090850 |
| C9 | H26 | 1.089756 |
| C9 | C11 | 1.518334 |
| C10 | H28 | 1.089227 |
| C10 | H29 | 1.092369 |
| C10 | C12 | 1.501122 |
| C12 | C14 | 1.390729 |
| C12 | C13 | 1.388821 |
| C13 | C16 | 1.385308 |
| C13 | H30 | 1.082267 |
| C14 | H31 | 1.083299 |
| C14 | C17 | 1.384606 |
| C15 | C20 | 1.393110 |
| C15 | C19 | 1.397849 |
| C16 | C21 | 1.384091 |
| C16 | H32 | 1.080974 |
| C17 | C21 | 1.386399 |
| C17 | H33 | 1.081242 |
| C18 | H34 | 1.079314 |
| C19 | C22 | 1.385285 |
| C20 | C23 | 1.382874 |
| C20 | H35 | 1.081889 |
| C22 | C24 | 1.384191 |
| C22 | H36 | 1.080792 |
| C23 | H37 | 1.080793 |
| C23 | C24 | 1.385940 |
| C25 | H38 | 1.078382 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51094152 | Eh |
| Nuclear Repulsion | 2788.39436948 | Eh |
| Electronic Energy | -5441.90531100 | Eh |
| One Electron Energy | -9192.18993934 | Eh |
| Two Electron Energy | 3750.28462834 | Eh |
| Potential Energy | -5300.74834306 | Eh |
| Kinetic Energy | 2647.23740154 | Eh |
| Virial Ratio | 2.00236984 | |
| Dispersion correction | -0.024665686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.57227 | -0.34554 | 0.22672 |
| y | 19.13798 | -19.06319 | 0.07479 |
| z | -5.99590 | 4.71980 | -1.27610 |
| μ [Debye] | 3.29986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51094152 | Eh |
| Final Single Point Energy | -2653.53560721 | |
| Nuclear Repulsion | 2788.39436948 | Eh |
| Dispersion correction | -0.024665686 | Eh |
Report data
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