GENERAL INFO
| Title: | imibenconazole_trans_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436883 |
| 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 | 1.723540 |
| Cl2 | C21 | 1.727231 |
| Cl3 | C24 | 1.726907 |
| S4 | C10 | 1.819598 |
| S4 | C11 | 1.754495 |
| N5 | C18 | 1.343180 |
| N5 | C9 | 1.433865 |
| N5 | N7 | 1.337442 |
| N6 | C11 | 1.257041 |
| N6 | C15 | 1.389790 |
| N7 | C25 | 1.308749 |
| N8 | C18 | 1.305503 |
| N8 | C25 | 1.351364 |
| C9 | H27 | 1.092976 |
| C9 | C11 | 1.518595 |
| C9 | H26 | 1.090358 |
| C10 | C12 | 1.499161 |
| C10 | H29 | 1.088911 |
| C10 | H28 | 1.091593 |
| C12 | C13 | 1.391668 |
| C12 | C14 | 1.389511 |
| C13 | H30 | 1.083486 |
| C13 | C16 | 1.383733 |
| C14 | H31 | 1.081653 |
| C14 | C17 | 1.386739 |
| C15 | C19 | 1.393666 |
| C15 | C20 | 1.392012 |
| C16 | C21 | 1.387236 |
| C16 | H32 | 1.081109 |
| C17 | H33 | 1.081111 |
| C17 | C21 | 1.384422 |
| C18 | H34 | 1.079215 |
| C19 | C22 | 1.383432 |
| C20 | C23 | 1.382547 |
| C20 | H35 | 1.082101 |
| C22 | C24 | 1.384868 |
| C22 | H36 | 1.080492 |
| C23 | C24 | 1.384700 |
| C23 | H37 | 1.080656 |
| C25 | H38 | 1.078330 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50891135 | Eh |
| Nuclear Repulsion | 2780.17132373 | Eh |
| Electronic Energy | -5433.68023508 | Eh |
| One Electron Energy | -9176.00055534 | Eh |
| Two Electron Energy | 3742.32032025 | Eh |
| Potential Energy | -5300.74569401 | Eh |
| Kinetic Energy | 2647.23678266 | Eh |
| Virial Ratio | 2.00236931 | |
| Dispersion correction | -0.025810118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.97991 | 6.72130 | -1.25861 |
| y | 14.52186 | -13.39572 | 1.12614 |
| z | -0.81960 | 0.86074 | 0.04114 |
| μ [Debye] | 4.29404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50891135 | Eh |
| Final Single Point Energy | -2653.53472147 | |
| Nuclear Repulsion | 2780.17132373 | Eh |
| Dispersion correction | -0.025810118 | Eh |
Report data
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