GENERAL INFO
| Title: | metconazole_trans_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466658 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734281 |
| O2 | H38 | 0.963199 |
| O2 | C6 | 1.416582 |
| N3 | C11 | 1.457292 |
| N3 | C16 | 1.312826 |
| N3 | N4 | 1.343455 |
| N4 | C21 | 1.293833 |
| N5 | C21 | 1.354596 |
| N5 | H45 | 1.014181 |
| N5 | C16 | 1.327063 |
| C6 | C11 | 1.528096 |
| C6 | C7 | 1.575271 |
| C6 | C8 | 1.547620 |
| C7 | C9 | 1.553127 |
| C7 | C14 | 1.532073 |
| C7 | C13 | 1.528357 |
| C8 | C10 | 1.531804 |
| C8 | C12 | 1.539259 |
| C8 | H23 | 1.094932 |
| C9 | C10 | 1.528139 |
| C9 | H24 | 1.091407 |
| C9 | H25 | 1.092616 |
| C10 | H27 | 1.094019 |
| C10 | H26 | 1.090442 |
| C11 | H29 | 1.090617 |
| C11 | H28 | 1.085705 |
| C12 | H31 | 1.090961 |
| C12 | C15 | 1.503462 |
| C12 | H30 | 1.091287 |
| C13 | H33 | 1.090408 |
| C13 | H34 | 1.091872 |
| C13 | H32 | 1.092313 |
| C14 | H37 | 1.091529 |
| C14 | H35 | 1.090435 |
| C14 | H36 | 1.092128 |
| C15 | C17 | 1.391491 |
| C15 | C18 | 1.393726 |
| C16 | H39 | 1.076570 |
| C17 | H40 | 1.083500 |
| C17 | C19 | 1.388263 |
| C18 | H41 | 1.083939 |
| C18 | C20 | 1.385635 |
| C19 | H42 | 1.081858 |
| C19 | C22 | 1.384440 |
| C20 | C22 | 1.386796 |
| C20 | H43 | 1.081902 |
| C21 | H44 | 1.077099 |
Solvation input
| CPCM Dielectric | -0.10518132Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1361.30180993 | Eh |
| Nuclear Repulsion | 2006.50710321 | Eh |
| Electronic Energy | -3367.80891314 | Eh |
| One Electron Energy | -5824.63704457 | Eh |
| Two Electron Energy | 2456.82813144 | Eh |
| Potential Energy | -2717.74098220 | Eh |
| Kinetic Energy | 1356.43917227 | Eh |
| Virial Ratio | 2.00358485 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.34224 | -35.45065 | 2.89158 |
| y | 4.90751 | 1.66731 | 6.57483 |
| z | 2.69134 | -0.43375 | 2.25759 |
| μ [Debye] | 19.13727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.30180993 | Eh |
| Dispersion correction | -0.02608622 | Eh |
| Final Single Point Energy | -1361.32789615 | Eh |
| CPCM Dielectric | -0.10518132 | Eh |
| Nuclear Repulsion | 2006.50710321 | Eh |
Report data
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