GENERAL INFO
| Title: | imibenconazole_trans_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436812 |
| 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 | 1.727654 |
| Cl2 | C21 | 1.733863 |
| Cl3 | C24 | 1.730290 |
| S4 | C11 | 1.751879 |
| S4 | C10 | 1.818875 |
| N5 | C18 | 1.336943 |
| N5 | N7 | 1.334807 |
| N5 | C9 | 1.436920 |
| N6 | C15 | 1.386088 |
| N6 | C11 | 1.260366 |
| N7 | C25 | 1.306921 |
| N8 | C18 | 1.308796 |
| N8 | C25 | 1.348776 |
| C9 | H26 | 1.090640 |
| C9 | H27 | 1.090156 |
| C9 | C11 | 1.511911 |
| C10 | C12 | 1.499915 |
| C10 | H28 | 1.089125 |
| C10 | H29 | 1.092092 |
| C12 | C14 | 1.391071 |
| C12 | C13 | 1.389947 |
| C13 | H30 | 1.082134 |
| C13 | C16 | 1.386123 |
| C14 | H31 | 1.083438 |
| C14 | C17 | 1.385366 |
| C15 | C20 | 1.394582 |
| C15 | C19 | 1.397564 |
| C16 | H32 | 1.081654 |
| C16 | C21 | 1.384050 |
| C17 | H33 | 1.081654 |
| C17 | C21 | 1.386076 |
| C18 | H34 | 1.078834 |
| C19 | C22 | 1.386139 |
| C20 | C23 | 1.382459 |
| C20 | H35 | 1.082100 |
| C22 | C24 | 1.383746 |
| C22 | H36 | 1.081349 |
| C23 | H37 | 1.081272 |
| C23 | C24 | 1.386340 |
| C25 | H38 | 1.078891 |
Solvation input
| CPCM Dielectric | -0.02685979Eh |
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 | -2653.54295424 | Eh |
| Nuclear Repulsion | 2754.51814750 | Eh |
| Electronic Energy | -5408.06110175 | Eh |
| One Electron Energy | -9124.63300283 | Eh |
| Two Electron Energy | 3716.57190109 | Eh |
| Potential Energy | -5300.77271128 | Eh |
| Kinetic Energy | 2647.22975704 | Eh |
| Virial Ratio | 2.00238483 | |
| Dispersion correction | -0.023730006 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.43723 | -2.60923 | -0.17200 |
| y | 20.82694 | -20.66808 | 0.15887 |
| z | -3.73620 | 3.47427 | -0.26193 |
| μ [Debye] | 0.89300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54295424 | Eh |
| Final Single Point Energy | -2653.56668425 | |
| CPCM Dielectric | -0.02685979 | Eh |
| Nuclear Repulsion | 2754.5181475 | Eh |
| Dispersion correction | -0.023730006 | Eh |
Report data
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