GENERAL INFO
| Title: | imibenconazole_cis_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/437000 |
| 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 | 1.729026 |
| Cl2 | C21 | 1.733115 |
| Cl3 | C24 | 1.730766 |
| S4 | C11 | 1.748717 |
| S4 | C10 | 1.817093 |
| N5 | N7 | 1.334716 |
| N5 | C18 | 1.337186 |
| N5 | C9 | 1.438859 |
| N6 | C11 | 1.259762 |
| N6 | C15 | 1.387793 |
| N7 | C25 | 1.307195 |
| N8 | C25 | 1.349802 |
| N8 | C18 | 1.308731 |
| C9 | H27 | 1.090706 |
| C9 | H26 | 1.089995 |
| C9 | C11 | 1.517449 |
| C10 | C12 | 1.499383 |
| C10 | H29 | 1.091691 |
| C10 | H28 | 1.089310 |
| C12 | C14 | 1.392080 |
| C12 | C13 | 1.390214 |
| C13 | H30 | 1.081683 |
| C13 | C16 | 1.387183 |
| C14 | H31 | 1.083598 |
| C14 | C17 | 1.385259 |
| C15 | C19 | 1.394898 |
| C15 | C20 | 1.394077 |
| C16 | H32 | 1.081674 |
| C16 | C21 | 1.384777 |
| C17 | H33 | 1.081632 |
| C17 | C21 | 1.386854 |
| C18 | H34 | 1.079488 |
| C19 | C22 | 1.384325 |
| C20 | C23 | 1.382106 |
| C20 | H35 | 1.082087 |
| C22 | C24 | 1.383156 |
| C22 | H36 | 1.081209 |
| C23 | H37 | 1.081258 |
| C23 | C24 | 1.385930 |
| C25 | H38 | 1.078621 |
Solvation input
| CPCM Dielectric | -0.02536333Eh |
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 | -2653.54028757 | Eh |
| Nuclear Repulsion | 2772.40501786 | Eh |
| Electronic Energy | -5425.94530542 | Eh |
| One Electron Energy | -9160.55255921 | Eh |
| Two Electron Energy | 3734.60725378 | Eh |
| Potential Energy | -5300.76067921 | Eh |
| Kinetic Energy | 2647.22039165 | Eh |
| Virial Ratio | 2.00238737 | |
| Dispersion correction | -0.025340444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.95339 | -8.51474 | 1.43865 |
| y | -10.41995 | 8.64581 | -1.77414 |
| z | 4.28728 | -4.68481 | -0.39754 |
| μ [Debye] | 5.89310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54028757 | Eh |
| Final Single Point Energy | -2653.56562801 | |
| CPCM Dielectric | -0.02536333 | Eh |
| Nuclear Repulsion | 2772.40501786 | Eh |
| Dispersion correction | -0.025340444 | Eh |
Report data
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