GENERAL INFO
| Title: | metconazole_cis_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436299 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734780 |
| O2 | C6 | 1.406184 |
| O2 | H38 | 0.969594 |
| N3 | C11 | 1.449385 |
| N3 | N4 | 1.336532 |
| N3 | C16 | 1.332390 |
| N4 | C21 | 1.311110 |
| N5 | C21 | 1.343920 |
| N5 | C16 | 1.314455 |
| C6 | C8 | 1.571126 |
| C6 | C11 | 1.541838 |
| C6 | C7 | 1.558306 |
| C7 | C14 | 1.533325 |
| C7 | C9 | 1.531137 |
| C7 | C13 | 1.525798 |
| C8 | C10 | 1.537086 |
| C8 | H23 | 1.094690 |
| C8 | C12 | 1.530028 |
| C9 | C10 | 1.523433 |
| C9 | H25 | 1.092188 |
| C9 | H24 | 1.095256 |
| C10 | H27 | 1.090674 |
| C10 | H26 | 1.093454 |
| C11 | H29 | 1.089306 |
| C11 | H28 | 1.090637 |
| C12 | H30 | 1.092382 |
| C12 | C15 | 1.502945 |
| C12 | H31 | 1.092770 |
| C13 | H33 | 1.091598 |
| C13 | H32 | 1.092246 |
| C13 | H34 | 1.092166 |
| C14 | H35 | 1.090600 |
| C14 | H37 | 1.092314 |
| C14 | H36 | 1.089857 |
| C15 | C18 | 1.394188 |
| C15 | C17 | 1.391169 |
| C16 | H39 | 1.078722 |
| C17 | C19 | 1.388442 |
| C17 | H40 | 1.083345 |
| C18 | C20 | 1.385310 |
| C18 | H41 | 1.084234 |
| C19 | C22 | 1.384368 |
| C19 | H42 | 1.081767 |
| C20 | C22 | 1.386649 |
| C20 | H43 | 1.081792 |
| C21 | H44 | 1.078827 |
Solvation input
| CPCM Dielectric | -0.02489023Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.85489394 | Eh |
| Nuclear Repulsion | 1993.48447028 | Eh |
| Electronic Energy | -3354.33936422 | Eh |
| One Electron Energy | -5819.14787351 | Eh |
| Two Electron Energy | 2464.80850929 | Eh |
| Potential Energy | -2716.98001463 | Eh |
| Kinetic Energy | 1356.12512069 | Eh |
| Virial Ratio | 2.00348771 | |
| Dispersion correction | -0.025801553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.17929 | 36.51330 | -1.66598 |
| y | -1.81601 | 1.58739 | -0.22863 |
| z | -2.53275 | 3.49044 | 0.95769 |
| μ [Debye] | 4.91885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85489394 | Eh |
| Final Single Point Energy | -1360.88069549 | |
| CPCM Dielectric | -0.02489023 | Eh |
| Nuclear Repulsion | 1993.48447028 | Eh |
| Dispersion correction | -0.025801553 | Eh |
Report data
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