GENERAL INFO
| Title: | imibenconazole_trans_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208673 |
| 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 | 1.729169 |
| Cl2 | C21 | 1.727763 |
| Cl3 | C24 | 1.725297 |
| S4 | C10 | 1.817555 |
| S4 | C11 | 1.751239 |
| N5 | C9 | 1.432229 |
| N5 | C18 | 1.342603 |
| N5 | N7 | 1.335644 |
| N6 | C15 | 1.386989 |
| N6 | C11 | 1.257290 |
| N7 | C25 | 1.310013 |
| N8 | C25 | 1.350589 |
| N8 | C18 | 1.305345 |
| C9 | C11 | 1.515952 |
| C9 | H27 | 1.091786 |
| C9 | H26 | 1.091719 |
| C10 | C12 | 1.500200 |
| C10 | H28 | 1.092048 |
| C10 | H29 | 1.089058 |
| C12 | C14 | 1.390657 |
| C12 | C13 | 1.388887 |
| C13 | C16 | 1.385510 |
| C13 | H30 | 1.082072 |
| C14 | C17 | 1.384121 |
| C14 | H31 | 1.083411 |
| C15 | C19 | 1.396494 |
| C15 | C20 | 1.393659 |
| C16 | C21 | 1.383788 |
| C16 | H32 | 1.080978 |
| C17 | C21 | 1.386575 |
| C17 | H33 | 1.081195 |
| C18 | H34 | 1.079422 |
| C19 | C22 | 1.385077 |
| C20 | C23 | 1.381405 |
| C20 | H35 | 1.081236 |
| C22 | C24 | 1.383103 |
| C22 | H36 | 1.080781 |
| C23 | C24 | 1.385937 |
| C23 | H37 | 1.080677 |
| C25 | H38 | 1.078589 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51053962 | Eh |
| Nuclear Repulsion | 2840.87094282 | Eh |
| Electronic Energy | -5494.38148244 | Eh |
| One Electron Energy | -9297.55012669 | Eh |
| Two Electron Energy | 3803.16864425 | Eh |
| Potential Energy | -5300.75301032 | Eh |
| Kinetic Energy | 2647.24247071 | Eh |
| Virial Ratio | 2.00236777 | |
| Dispersion correction | -0.027259917 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.58645 | 0.81934 | -0.76711 |
| y | 18.34676 | -17.34143 | 1.00534 |
| z | 5.83360 | -5.84952 | -0.01592 |
| μ [Debye] | 3.21457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51053962 | Eh |
| Final Single Point Energy | -2653.53779953 | |
| Nuclear Repulsion | 2840.87094282 | Eh |
| Dispersion correction | -0.027259917 | Eh |
Report data
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