GENERAL INFO
| Title: | metconazole_trans_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436245 |
| 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 | 1.734461 |
| O2 | H38 | 0.963055 |
| O2 | C6 | 1.417223 |
| N3 | C16 | 1.334470 |
| N3 | N4 | 1.335608 |
| N3 | C11 | 1.448972 |
| N4 | C21 | 1.309037 |
| N5 | C16 | 1.313259 |
| N5 | C21 | 1.346256 |
| C6 | C7 | 1.560668 |
| C6 | C8 | 1.571141 |
| C6 | C11 | 1.527110 |
| C7 | C13 | 1.525430 |
| C7 | C14 | 1.531571 |
| C7 | C9 | 1.536420 |
| C8 | C10 | 1.541779 |
| C8 | H23 | 1.093820 |
| C8 | C12 | 1.535953 |
| C9 | C10 | 1.522848 |
| C9 | H25 | 1.092152 |
| C9 | H24 | 1.096571 |
| C10 | H26 | 1.092449 |
| C10 | H27 | 1.090009 |
| C11 | H29 | 1.086916 |
| C11 | H28 | 1.091552 |
| C12 | C15 | 1.504072 |
| C12 | H30 | 1.092571 |
| C12 | H31 | 1.092752 |
| C13 | H32 | 1.092564 |
| C13 | H34 | 1.089577 |
| C13 | H33 | 1.089615 |
| C14 | H35 | 1.090841 |
| C14 | H37 | 1.091983 |
| C14 | H36 | 1.090115 |
| C15 | C17 | 1.393748 |
| C15 | C18 | 1.391070 |
| C16 | H39 | 1.077021 |
| C17 | C19 | 1.385456 |
| C17 | H40 | 1.083751 |
| C18 | C20 | 1.388185 |
| C18 | H41 | 1.083232 |
| C19 | C22 | 1.386743 |
| C19 | H42 | 1.081642 |
| C20 | C22 | 1.384079 |
| C20 | H43 | 1.081666 |
| C21 | H44 | 1.078975 |
Solvation input
| CPCM Dielectric | -0.02668433Eh |
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 | -1360.84996637 | Eh |
| Nuclear Repulsion | 1953.36233399 | Eh |
| Electronic Energy | -3314.21230037 | Eh |
| One Electron Energy | -5738.57210145 | Eh |
| Two Electron Energy | 2424.35980108 | Eh |
| Potential Energy | -2716.97800931 | Eh |
| Kinetic Energy | 1356.12804293 | Eh |
| Virial Ratio | 2.00348192 | |
| Dispersion correction | -0.025478824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.99016 | 26.15940 | 0.16924 |
| y | -10.16634 | 11.36149 | 1.19515 |
| z | -6.09623 | 6.41452 | 0.31829 |
| μ [Debye] | 3.17301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84996637 | Eh |
| Final Single Point Energy | -1360.8754452 | |
| CPCM Dielectric | -0.02668433 | Eh |
| Nuclear Repulsion | 1953.36233399 | Eh |
| Dispersion correction | -0.025478824 | Eh |
Report data
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