GENERAL INFO
| Title: | metconazole_trans_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207713 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734691 |
| O2 | C6 | 1.416687 |
| O2 | H38 | 0.962611 |
| N3 | C11 | 1.447251 |
| N3 | N4 | 1.335670 |
| N3 | C16 | 1.333586 |
| N4 | C21 | 1.309101 |
| N5 | C21 | 1.346402 |
| N5 | C16 | 1.312850 |
| C6 | C7 | 1.573524 |
| C6 | C8 | 1.545986 |
| C6 | C11 | 1.527825 |
| C7 | C9 | 1.554765 |
| C7 | C14 | 1.532662 |
| C7 | C13 | 1.529182 |
| C8 | C12 | 1.538253 |
| C8 | C10 | 1.532204 |
| C8 | H23 | 1.094470 |
| C9 | C10 | 1.530560 |
| C9 | H25 | 1.093013 |
| C9 | H24 | 1.091679 |
| C10 | H27 | 1.094444 |
| C10 | H26 | 1.091007 |
| C11 | H29 | 1.091659 |
| C11 | H28 | 1.086381 |
| C12 | C15 | 1.503154 |
| C12 | H30 | 1.091309 |
| C12 | H31 | 1.090531 |
| C13 | H34 | 1.092636 |
| C13 | H33 | 1.092224 |
| C13 | H32 | 1.090061 |
| C14 | H35 | 1.092006 |
| C14 | H36 | 1.091913 |
| C14 | H37 | 1.090410 |
| C15 | C18 | 1.394235 |
| C15 | C17 | 1.391305 |
| C16 | H39 | 1.078201 |
| C17 | C19 | 1.388524 |
| C17 | H40 | 1.083602 |
| C18 | C20 | 1.385386 |
| C18 | H41 | 1.083947 |
| C19 | C22 | 1.384300 |
| C19 | H42 | 1.081795 |
| C20 | C22 | 1.386919 |
| C20 | H43 | 1.081858 |
| C21 | H44 | 1.079501 |
Solvation input
| CPCM Dielectric | -0.02549361Eh |
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 | -1360.84865833 | Eh |
| Nuclear Repulsion | 1986.33075494 | Eh |
| Electronic Energy | -3347.17941326 | Eh |
| One Electron Energy | -5804.89836530 | Eh |
| Two Electron Energy | 2457.71895203 | Eh |
| Potential Energy | -2716.97239955 | Eh |
| Kinetic Energy | 1356.12374122 | Eh |
| Virial Ratio | 2.00348413 | |
| Dispersion correction | -0.025677376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.34697 | 36.04219 | -2.30478 |
| y | -0.89989 | 2.16968 | 1.26978 |
| z | -6.35887 | 6.13363 | -0.22524 |
| μ [Debye] | 6.71299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84865833 | Eh |
| Final Single Point Energy | -1360.8743357 | |
| CPCM Dielectric | -0.02549361 | Eh |
| Nuclear Repulsion | 1986.33075494 | Eh |
| Dispersion correction | -0.025677376 | Eh |
Report data
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