GENERAL INFO
| Title: | metconazole_trans_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207711 |
| 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 | 1.734426 |
| O2 | C6 | 1.405170 |
| O2 | H38 | 0.969787 |
| N3 | C11 | 1.450258 |
| N3 | N4 | 1.335316 |
| N3 | C16 | 1.332060 |
| N4 | C21 | 1.311113 |
| N5 | C21 | 1.343030 |
| N5 | C16 | 1.313535 |
| C6 | C7 | 1.562915 |
| C6 | C8 | 1.547540 |
| C6 | C11 | 1.541698 |
| C7 | C9 | 1.540634 |
| C7 | C13 | 1.534114 |
| C7 | C14 | 1.527388 |
| C8 | C10 | 1.530421 |
| C8 | C12 | 1.530166 |
| C8 | H23 | 1.094577 |
| C9 | C10 | 1.542287 |
| C9 | H25 | 1.092634 |
| C9 | H24 | 1.091416 |
| C10 | H26 | 1.093702 |
| C10 | H27 | 1.090171 |
| C11 | H29 | 1.090123 |
| C11 | H28 | 1.089582 |
| C12 | C15 | 1.504031 |
| C12 | H31 | 1.092799 |
| C12 | H30 | 1.091206 |
| C13 | H32 | 1.091468 |
| C13 | H33 | 1.090138 |
| C13 | H34 | 1.089909 |
| C14 | H36 | 1.092371 |
| C14 | H37 | 1.092165 |
| C14 | H35 | 1.090825 |
| C15 | C17 | 1.393434 |
| C15 | C18 | 1.391603 |
| C16 | H39 | 1.078963 |
| C17 | C19 | 1.386144 |
| C17 | H40 | 1.083926 |
| C18 | C20 | 1.387866 |
| C18 | H41 | 1.083546 |
| C19 | C22 | 1.386347 |
| C19 | H42 | 1.081900 |
| C20 | C22 | 1.384891 |
| C20 | H43 | 1.081818 |
| C21 | H44 | 1.078834 |
Solvation input
| CPCM Dielectric | -0.02588448Eh |
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 | -1360.85205676 | Eh |
| Nuclear Repulsion | 1981.45745227 | Eh |
| Electronic Energy | -3342.30950903 | Eh |
| One Electron Energy | -5795.01469311 | Eh |
| Two Electron Energy | 2452.70518407 | Eh |
| Potential Energy | -2716.97905753 | Eh |
| Kinetic Energy | 1356.12700077 | Eh |
| Virial Ratio | 2.00348423 | |
| Dispersion correction | -0.025280309 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.25832 | 33.96031 | -1.29800 |
| y | -5.53706 | 5.64844 | 0.11138 |
| z | -6.69318 | 5.25631 | -1.43687 |
| μ [Debye] | 4.92992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85205676 | Eh |
| Final Single Point Energy | -1360.87733707 | |
| CPCM Dielectric | -0.02588448 | Eh |
| Nuclear Repulsion | 1981.45745227 | Eh |
| Dispersion correction | -0.025280309 | Eh |
Report data
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