GENERAL INFO
| Title: | metconazole_trans_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207714 |
| 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 | 1.733742 |
| O2 | C6 | 1.407723 |
| O2 | H38 | 0.963860 |
| N3 | C11 | 1.450111 |
| N3 | N4 | 1.335962 |
| N3 | C16 | 1.335624 |
| N4 | C21 | 1.308477 |
| N5 | C21 | 1.345911 |
| N5 | C16 | 1.313229 |
| C6 | C7 | 1.557184 |
| C6 | C8 | 1.549417 |
| C6 | C11 | 1.540736 |
| C7 | C9 | 1.539140 |
| C7 | C13 | 1.535320 |
| C7 | C14 | 1.525832 |
| C8 | C10 | 1.533263 |
| C8 | C12 | 1.531471 |
| C8 | H23 | 1.093824 |
| C9 | C10 | 1.540921 |
| C9 | H25 | 1.092922 |
| C9 | H24 | 1.091487 |
| C10 | H26 | 1.093135 |
| C10 | H27 | 1.090124 |
| C11 | H28 | 1.091971 |
| C11 | H29 | 1.089115 |
| C12 | C15 | 1.503528 |
| C12 | H31 | 1.095370 |
| C12 | H30 | 1.092400 |
| C13 | H33 | 1.091825 |
| C13 | H32 | 1.090328 |
| C13 | H34 | 1.090322 |
| C14 | H36 | 1.092755 |
| C14 | H35 | 1.092057 |
| C14 | H37 | 1.088687 |
| C15 | C17 | 1.393285 |
| C15 | C18 | 1.391284 |
| C16 | H39 | 1.076504 |
| C17 | C19 | 1.385829 |
| C17 | H40 | 1.083935 |
| C18 | C20 | 1.387840 |
| C18 | H41 | 1.083302 |
| C19 | C22 | 1.386479 |
| C19 | H42 | 1.081821 |
| C20 | C22 | 1.384907 |
| C20 | H43 | 1.081771 |
| C21 | H44 | 1.079153 |
Solvation input
| CPCM Dielectric | -0.02962915Eh |
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 | -1360.84776317 | Eh |
| Nuclear Repulsion | 1945.91972618 | Eh |
| Electronic Energy | -3306.76748935 | Eh |
| One Electron Energy | -5723.43313848 | Eh |
| Two Electron Energy | 2416.66564912 | Eh |
| Potential Energy | -2716.96752747 | Eh |
| Kinetic Energy | 1356.11976430 | Eh |
| Virial Ratio | 2.00348642 | |
| Dispersion correction | -0.025034601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.55229 | 26.49583 | 0.94354 |
| y | -11.20160 | 11.90283 | 0.70124 |
| z | -3.63107 | 3.72126 | 0.09019 |
| μ [Debye] | 2.99688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84776317 | Eh |
| Final Single Point Energy | -1360.87279777 | |
| CPCM Dielectric | -0.02962915 | Eh |
| Nuclear Repulsion | 1945.91972618 | Eh |
| Dispersion correction | -0.025034601 | Eh |
Report data
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