GENERAL INFO
| Title: | metconazole_cis_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207763 |
| 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 | 1.734926 |
| O2 | C6 | 1.411017 |
| O2 | H38 | 0.963714 |
| N3 | C11 | 1.445331 |
| N3 | N4 | 1.335584 |
| N3 | C16 | 1.333688 |
| N4 | C21 | 1.310158 |
| N5 | C21 | 1.346392 |
| N5 | C16 | 1.313214 |
| C6 | C7 | 1.560279 |
| C6 | C8 | 1.551501 |
| C6 | C11 | 1.534227 |
| C7 | C13 | 1.532655 |
| C7 | C9 | 1.531689 |
| C7 | C14 | 1.525507 |
| C8 | C10 | 1.547569 |
| C8 | C12 | 1.534468 |
| C8 | H23 | 1.093678 |
| C9 | C10 | 1.526944 |
| C9 | H25 | 1.092965 |
| C9 | H24 | 1.092233 |
| C10 | H26 | 1.091364 |
| C10 | H27 | 1.091157 |
| C11 | H28 | 1.092895 |
| C11 | H29 | 1.087129 |
| C12 | C15 | 1.503809 |
| C12 | H30 | 1.091410 |
| C12 | H31 | 1.091182 |
| C13 | H34 | 1.091788 |
| C13 | H32 | 1.091634 |
| C13 | H33 | 1.091546 |
| C14 | H35 | 1.093332 |
| C14 | H36 | 1.091831 |
| C14 | H37 | 1.091644 |
| C15 | C18 | 1.394548 |
| C15 | C17 | 1.391253 |
| C16 | H39 | 1.078354 |
| C17 | C19 | 1.388561 |
| C17 | H40 | 1.083491 |
| C18 | C20 | 1.385505 |
| C18 | H41 | 1.084137 |
| C19 | C22 | 1.384093 |
| C19 | H42 | 1.081818 |
| C20 | C22 | 1.386996 |
| C20 | H43 | 1.081865 |
| C21 | H44 | 1.079137 |
Solvation input
| CPCM Dielectric | -0.02839348Eh |
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 | -1360.85424425 | Eh |
| Nuclear Repulsion | 1991.83635420 | Eh |
| Electronic Energy | -3352.69059845 | Eh |
| One Electron Energy | -5816.31446238 | Eh |
| Two Electron Energy | 2463.62386394 | Eh |
| Potential Energy | -2716.98093242 | Eh |
| Kinetic Energy | 1356.12668817 | Eh |
| Virial Ratio | 2.00348607 | |
| Dispersion correction | -0.025852514 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.11448 | 36.88689 | -3.22759 |
| y | -2.54207 | 2.61020 | 0.06813 |
| z | -2.54155 | 2.62414 | 0.08259 |
| μ [Debye] | 8.20840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85424425 | Eh |
| Final Single Point Energy | -1360.88009677 | |
| CPCM Dielectric | -0.02839348 | Eh |
| Nuclear Repulsion | 1991.8363542 | Eh |
| Dispersion correction | -0.025852514 | Eh |
Report data
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