GENERAL INFO
| Title: | imibenconazole_cis_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208834 |
| 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 | 1.729598 |
| Cl2 | C21 | 1.733259 |
| Cl3 | C24 | 1.729662 |
| S4 | C10 | 1.816741 |
| S4 | C11 | 1.748986 |
| N5 | C9 | 1.434843 |
| N5 | C18 | 1.337704 |
| N5 | N7 | 1.334164 |
| N6 | C15 | 1.386831 |
| N6 | C11 | 1.260730 |
| N7 | C25 | 1.306952 |
| N8 | C25 | 1.349305 |
| N8 | C18 | 1.308238 |
| C9 | C11 | 1.514149 |
| C9 | H27 | 1.091017 |
| C9 | H26 | 1.090551 |
| C10 | C12 | 1.500819 |
| C10 | H29 | 1.092126 |
| C10 | H28 | 1.089133 |
| C12 | C13 | 1.391036 |
| C12 | C14 | 1.390189 |
| C13 | C16 | 1.385864 |
| C13 | H30 | 1.083156 |
| C14 | C17 | 1.386284 |
| C14 | H31 | 1.082521 |
| C15 | C19 | 1.395323 |
| C15 | C20 | 1.395005 |
| C16 | C21 | 1.386332 |
| C16 | H32 | 1.081676 |
| C17 | C21 | 1.385226 |
| C17 | H33 | 1.081661 |
| C18 | H34 | 1.078998 |
| C19 | C22 | 1.385376 |
| C20 | C23 | 1.382409 |
| C20 | H35 | 1.082283 |
| C22 | C24 | 1.383901 |
| C22 | H36 | 1.081222 |
| C23 | C24 | 1.386445 |
| C23 | H37 | 1.081161 |
| C25 | H38 | 1.078847 |
Solvation input
| CPCM Dielectric | -0.02607839Eh |
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 | -2653.54314125 | Eh |
| Nuclear Repulsion | 2709.77587014 | Eh |
| Electronic Energy | -5363.31901138 | Eh |
| One Electron Energy | -9035.01678134 | Eh |
| Two Electron Energy | 3671.69776995 | Eh |
| Potential Energy | -5300.76970861 | Eh |
| Kinetic Energy | 2647.22656736 | Eh |
| Virial Ratio | 2.00238611 | |
| Dispersion correction | -0.022507973 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.78270 | -6.05610 | -0.27340 |
| y | -15.93102 | 15.46714 | -0.46388 |
| z | 4.87881 | -6.01531 | -1.13650 |
| μ [Debye] | 3.19656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54314125 | Eh |
| Final Single Point Energy | -2653.56564922 | |
| CPCM Dielectric | -0.02607839 | Eh |
| Nuclear Repulsion | 2709.77587014 | Eh |
| Dispersion correction | -0.022507973 | Eh |
Report data
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