GENERAL INFO
| Title: | imibenconazole_cis_CONF107_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208761 |
| 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 | 1.728614 |
| Cl2 | C21 | 1.733477 |
| Cl3 | C24 | 1.729712 |
| S4 | C10 | 1.815656 |
| S4 | C11 | 1.751812 |
| N5 | C9 | 1.436419 |
| N5 | C18 | 1.334454 |
| N5 | N7 | 1.334331 |
| N6 | C15 | 1.387850 |
| N6 | C11 | 1.262442 |
| N7 | C25 | 1.306108 |
| N8 | C25 | 1.347384 |
| N8 | C18 | 1.308544 |
| C9 | C11 | 1.513855 |
| C9 | H26 | 1.090747 |
| C9 | H27 | 1.089168 |
| C10 | C12 | 1.501015 |
| C10 | H28 | 1.091927 |
| C10 | H29 | 1.088436 |
| C12 | C13 | 1.391223 |
| C12 | C14 | 1.390038 |
| C13 | C16 | 1.385535 |
| C13 | H30 | 1.082598 |
| C14 | C17 | 1.386966 |
| C14 | H31 | 1.082252 |
| C15 | C20 | 1.395190 |
| C15 | C19 | 1.394733 |
| C16 | C21 | 1.386352 |
| C16 | H32 | 1.081331 |
| C17 | C21 | 1.384864 |
| C17 | H33 | 1.081371 |
| C18 | H34 | 1.078793 |
| C19 | C22 | 1.386438 |
| C20 | C23 | 1.381516 |
| C20 | H35 | 1.082189 |
| C22 | C24 | 1.383385 |
| C22 | H36 | 1.081040 |
| C23 | C24 | 1.386820 |
| C23 | H37 | 1.080861 |
| C25 | H38 | 1.078310 |
Solvation input
| CPCM Dielectric | -0.02830886Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.52950406 | Eh |
| Nuclear Repulsion | 2736.90910405 | Eh |
| Electronic Energy | -5390.43860811 | Eh |
| One Electron Energy | -9089.40934031 | Eh |
| Two Electron Energy | 3698.97073220 | Eh |
| Potential Energy | -5300.77954020 | Eh |
| Kinetic Energy | 2647.25003614 | Eh |
| Virial Ratio | 2.00237207 | |
| Dispersion correction | -0.023440455 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.89487 | -6.80058 | 0.09430 |
| y | -16.71723 | 16.45549 | -0.26175 |
| z | 0.56850 | 0.94782 | 1.51632 |
| μ [Debye] | 3.91851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52950406 | Eh |
| Final Single Point Energy | -2653.55294451 | |
| CPCM Dielectric | -0.02830886 | Eh |
| Nuclear Repulsion | 2736.90910405 | Eh |
| Dispersion correction | -0.023440455 | Eh |
Report data
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