GENERAL INFO
| Title: | imibenconazole_cis_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436976 |
| 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 | 1.725882 |
| Cl2 | C21 | 1.733924 |
| Cl3 | C24 | 1.730264 |
| S4 | C10 | 1.823064 |
| S4 | C11 | 1.758803 |
| N5 | C9 | 1.439807 |
| N5 | C18 | 1.335533 |
| N5 | N7 | 1.334044 |
| N6 | C15 | 1.387194 |
| N6 | C11 | 1.259473 |
| N7 | C25 | 1.307067 |
| N8 | C25 | 1.348416 |
| N8 | C18 | 1.310167 |
| C9 | C11 | 1.514252 |
| C9 | H26 | 1.089091 |
| C9 | H27 | 1.090929 |
| C10 | C12 | 1.497593 |
| C10 | H29 | 1.091422 |
| C10 | H28 | 1.088526 |
| C12 | C14 | 1.392742 |
| C12 | C13 | 1.389666 |
| C13 | H30 | 1.082093 |
| C13 | C16 | 1.388094 |
| C14 | H31 | 1.083339 |
| C14 | C17 | 1.383298 |
| C15 | C20 | 1.394360 |
| C15 | C19 | 1.396242 |
| C16 | C21 | 1.383599 |
| C16 | H32 | 1.081633 |
| C17 | C21 | 1.387034 |
| C17 | H33 | 1.081627 |
| C18 | H34 | 1.078763 |
| C19 | C22 | 1.384003 |
| C20 | H35 | 1.082272 |
| C20 | C23 | 1.384556 |
| C22 | C24 | 1.385493 |
| C22 | H36 | 1.081337 |
| C23 | C24 | 1.385051 |
| C23 | H37 | 1.081338 |
| C25 | H38 | 1.078805 |
Solvation input
| CPCM Dielectric | -0.02473313Eh |
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 | -2653.54099105 | Eh |
| Nuclear Repulsion | 2774.59008996 | Eh |
| Electronic Energy | -5428.13108101 | Eh |
| One Electron Energy | -9164.97774665 | Eh |
| Two Electron Energy | 3736.84666564 | Eh |
| Potential Energy | -5300.76380008 | Eh |
| Kinetic Energy | 2647.22280903 | Eh |
| Virial Ratio | 2.00238672 | |
| Dispersion correction | -0.025479884 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.19227 | -8.49670 | -0.30442 |
| y | -14.90839 | 13.46391 | -1.44449 |
| z | 7.40317 | -8.12015 | -0.71698 |
| μ [Debye] | 4.17140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54099105 | Eh |
| Final Single Point Energy | -2653.56647094 | |
| CPCM Dielectric | -0.02473313 | Eh |
| Nuclear Repulsion | 2774.59008996 | Eh |
| Dispersion correction | -0.025479884 | Eh |
Report data
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