GENERAL INFO
| Title: | metconazole_trans_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436250 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734114 |
| O2 | C6 | 1.414202 |
| O2 | H38 | 0.969394 |
| N3 | C16 | 1.333195 |
| N3 | N4 | 1.335808 |
| N3 | C11 | 1.451600 |
| N4 | C21 | 1.310495 |
| N5 | C21 | 1.344181 |
| N5 | C16 | 1.313709 |
| C6 | C7 | 1.569538 |
| C6 | C8 | 1.547360 |
| C6 | C11 | 1.533932 |
| C7 | C9 | 1.554628 |
| C7 | C14 | 1.532038 |
| C7 | C13 | 1.530202 |
| C8 | C10 | 1.529081 |
| C8 | H23 | 1.095275 |
| C8 | C12 | 1.538722 |
| C9 | C10 | 1.529339 |
| C9 | H24 | 1.091630 |
| C9 | H25 | 1.093533 |
| C10 | H26 | 1.091569 |
| C10 | H27 | 1.090615 |
| C11 | H29 | 1.092558 |
| C11 | H28 | 1.087341 |
| C12 | H30 | 1.091688 |
| C12 | C15 | 1.502941 |
| C12 | H31 | 1.092065 |
| C13 | H34 | 1.088827 |
| C13 | H33 | 1.092401 |
| C13 | H32 | 1.092296 |
| C14 | H35 | 1.090836 |
| C14 | H37 | 1.091728 |
| C14 | H36 | 1.092269 |
| C15 | C18 | 1.393840 |
| C15 | C17 | 1.391367 |
| C16 | H39 | 1.079032 |
| C17 | C19 | 1.388248 |
| C17 | H40 | 1.083467 |
| C18 | C20 | 1.385339 |
| C18 | H41 | 1.084181 |
| C19 | C22 | 1.384445 |
| C19 | H42 | 1.081759 |
| C20 | C22 | 1.386704 |
| C20 | H43 | 1.081745 |
| C21 | H44 | 1.078781 |
Solvation input
| CPCM Dielectric | -0.02487341Eh |
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 | -1360.85040729 | Eh |
| Nuclear Repulsion | 1995.97146754 | Eh |
| Electronic Energy | -3356.82187483 | Eh |
| One Electron Energy | -5823.98854378 | Eh |
| Two Electron Energy | 2467.16666895 | Eh |
| Potential Energy | -2716.97799285 | Eh |
| Kinetic Energy | 1356.12758556 | Eh |
| Virial Ratio | 2.00348258 | |
| Dispersion correction | -0.025928949 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.96970 | 36.70824 | -1.26146 |
| y | -0.74071 | 1.32313 | 0.58242 |
| z | -8.00767 | 6.52695 | -1.48072 |
| μ [Debye] | 5.16119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85040729 | Eh |
| Final Single Point Energy | -1360.87633624 | |
| CPCM Dielectric | -0.02487341 | Eh |
| Nuclear Repulsion | 1995.97146754 | Eh |
| Dispersion correction | -0.025928949 | Eh |
Report data
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