GENERAL INFO
| Title: | metconazole_trans_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207692 |
| 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 | 1.734678 |
| O2 | C6 | 1.407279 |
| O2 | H38 | 0.964195 |
| N3 | C11 | 1.449118 |
| N3 | N4 | 1.336066 |
| N3 | C16 | 1.335514 |
| N4 | C21 | 1.309061 |
| N5 | C21 | 1.345987 |
| N5 | C16 | 1.313015 |
| C6 | C7 | 1.567905 |
| C6 | C11 | 1.540426 |
| C6 | C8 | 1.540213 |
| C7 | C9 | 1.541373 |
| C7 | C13 | 1.533167 |
| C7 | C14 | 1.528571 |
| C8 | C10 | 1.530442 |
| C8 | C12 | 1.530108 |
| C8 | H23 | 1.094871 |
| C9 | C10 | 1.541253 |
| C9 | H25 | 1.092469 |
| C9 | H24 | 1.091370 |
| C10 | H26 | 1.093262 |
| C10 | H27 | 1.089996 |
| C11 | H29 | 1.090942 |
| C11 | H28 | 1.088951 |
| C12 | C15 | 1.504300 |
| C12 | H31 | 1.093116 |
| C12 | H30 | 1.090127 |
| C13 | H32 | 1.091535 |
| C13 | H33 | 1.091236 |
| C13 | H34 | 1.090128 |
| C14 | H35 | 1.093876 |
| C14 | H36 | 1.091914 |
| C14 | H37 | 1.090418 |
| C15 | C17 | 1.393447 |
| C15 | C18 | 1.391742 |
| C16 | H39 | 1.076866 |
| C17 | C19 | 1.386252 |
| C17 | H40 | 1.083867 |
| C18 | C20 | 1.387746 |
| C18 | H41 | 1.083471 |
| C19 | C22 | 1.386326 |
| C19 | H42 | 1.081853 |
| C20 | C22 | 1.384835 |
| C20 | H43 | 1.081772 |
| C21 | H44 | 1.079096 |
Solvation input
| CPCM Dielectric | -0.02876748Eh |
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 | -1360.84923216 | Eh |
| Nuclear Repulsion | 1978.67769664 | Eh |
| Electronic Energy | -3339.52692880 | Eh |
| One Electron Energy | -5789.68137972 | Eh |
| Two Electron Energy | 2450.15445091 | Eh |
| Potential Energy | -2716.96807150 | Eh |
| Kinetic Energy | 1356.11883934 | Eh |
| Virial Ratio | 2.00348818 | |
| Dispersion correction | -0.025407426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.10713 | 34.24048 | -2.86665 |
| y | -5.56036 | 5.87250 | 0.31215 |
| z | -4.98476 | 4.75039 | -0.23437 |
| μ [Debye] | 7.35368 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84923216 | Eh |
| Final Single Point Energy | -1360.87463959 | |
| CPCM Dielectric | -0.02876748 | Eh |
| Nuclear Repulsion | 1978.67769664 | Eh |
| Dispersion correction | -0.025407426 | Eh |
Report data
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