GENERAL INFO
| Title: | imibenconazole_trans_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436786 |
| 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 | 1.730863 |
| Cl2 | C21 | 1.732197 |
| Cl3 | C24 | 1.730903 |
| S4 | C11 | 1.749363 |
| S4 | C10 | 1.818984 |
| N5 | C18 | 1.336852 |
| N5 | N7 | 1.334463 |
| N5 | C9 | 1.434136 |
| N6 | C11 | 1.260889 |
| N6 | C15 | 1.387338 |
| N7 | C25 | 1.308271 |
| N8 | C18 | 1.308797 |
| N8 | C25 | 1.349047 |
| C9 | H27 | 1.091124 |
| C9 | H26 | 1.091426 |
| C9 | C11 | 1.514518 |
| C10 | H28 | 1.089765 |
| C10 | H29 | 1.089462 |
| C10 | C12 | 1.497761 |
| C12 | C14 | 1.390937 |
| C12 | C13 | 1.391522 |
| C13 | H30 | 1.083315 |
| C13 | C16 | 1.385871 |
| C14 | H31 | 1.083162 |
| C14 | C17 | 1.386306 |
| C15 | C20 | 1.394718 |
| C15 | C19 | 1.396221 |
| C16 | C21 | 1.386296 |
| C16 | H32 | 1.081477 |
| C17 | C21 | 1.385806 |
| C17 | H33 | 1.081555 |
| C18 | H34 | 1.079170 |
| C19 | C22 | 1.385590 |
| C20 | H35 | 1.081747 |
| C20 | C23 | 1.381818 |
| C22 | H36 | 1.081464 |
| C22 | C24 | 1.383367 |
| C23 | H37 | 1.081490 |
| C23 | C24 | 1.385808 |
| C25 | H38 | 1.079084 |
Solvation input
| CPCM Dielectric | -0.02649121Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54323288 | Eh |
| Nuclear Repulsion | 2628.29312690 | Eh |
| Electronic Energy | -5281.83635978 | Eh |
| One Electron Energy | -8872.20745176 | Eh |
| Two Electron Energy | 3590.37109198 | Eh |
| Potential Energy | -5300.74894957 | Eh |
| Kinetic Energy | 2647.20571669 | Eh |
| Virial Ratio | 2.00239404 | |
| Dispersion correction | -0.022617688 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.88985 | 2.19451 | -0.69534 |
| y | 8.59974 | -8.51120 | 0.08854 |
| z | -3.59991 | 4.11181 | 0.51190 |
| μ [Debye] | 2.20621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54323288 | Eh |
| Final Single Point Energy | -2653.56585057 | |
| CPCM Dielectric | -0.02649121 | Eh |
| Nuclear Repulsion | 2628.2931269 | Eh |
| Dispersion correction | -0.022617688 | Eh |
Report data
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