GENERAL INFO
| Title: | metconazole_trans_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207710 |
| 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 | 1.734515 |
| O2 | C6 | 1.414101 |
| O2 | H38 | 0.969542 |
| N3 | C11 | 1.452950 |
| N3 | N4 | 1.335347 |
| N3 | C16 | 1.333356 |
| N4 | C21 | 1.310705 |
| N5 | C21 | 1.343749 |
| N5 | C16 | 1.313332 |
| C6 | C8 | 1.565613 |
| C6 | C7 | 1.556451 |
| C6 | C11 | 1.532364 |
| C7 | C9 | 1.533634 |
| C7 | C14 | 1.532229 |
| C7 | C13 | 1.525720 |
| C8 | C10 | 1.546478 |
| C8 | C12 | 1.536012 |
| C8 | H23 | 1.093586 |
| C9 | C10 | 1.526232 |
| C9 | H24 | 1.092505 |
| C9 | H25 | 1.092215 |
| C10 | H26 | 1.093218 |
| C10 | H27 | 1.090371 |
| C11 | H29 | 1.092849 |
| C11 | H28 | 1.087912 |
| C12 | C15 | 1.504470 |
| C12 | H30 | 1.092126 |
| C12 | H31 | 1.091036 |
| C13 | H32 | 1.092733 |
| C13 | H34 | 1.092223 |
| C13 | H33 | 1.088566 |
| C14 | H36 | 1.091871 |
| C14 | H37 | 1.091552 |
| C14 | H35 | 1.090339 |
| C15 | C18 | 1.393923 |
| C15 | C17 | 1.390878 |
| C16 | H39 | 1.078828 |
| C17 | C19 | 1.388380 |
| C17 | H40 | 1.083310 |
| C18 | C20 | 1.385386 |
| C18 | H41 | 1.083976 |
| C19 | C22 | 1.384277 |
| C19 | H42 | 1.081737 |
| C20 | C22 | 1.386772 |
| C20 | H43 | 1.081781 |
| C21 | H44 | 1.078742 |
Solvation input
| CPCM Dielectric | -0.02555416Eh |
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 | -1360.85180334 | Eh |
| Nuclear Repulsion | 1982.63224729 | Eh |
| Electronic Energy | -3343.48405063 | Eh |
| One Electron Energy | -5797.40411530 | Eh |
| Two Electron Energy | 2453.92006467 | Eh |
| Potential Energy | -2716.98115279 | Eh |
| Kinetic Energy | 1356.12934945 | Eh |
| Virial Ratio | 2.00348230 | |
| Dispersion correction | -0.025320727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.60480 | 34.50127 | -1.10353 |
| y | -3.35933 | 3.67377 | 0.31443 |
| z | -8.88099 | 7.33841 | -1.54259 |
| μ [Debye] | 4.88675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85180334 | Eh |
| Final Single Point Energy | -1360.87712407 | |
| CPCM Dielectric | -0.02555416 | Eh |
| Nuclear Repulsion | 1982.63224729 | Eh |
| Dispersion correction | -0.025320727 | Eh |
Report data
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