GENERAL INFO
| Title: | metconazole_cis_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436286 |
| 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 | 1.735459 |
| O2 | C6 | 1.410703 |
| O2 | H38 | 0.969717 |
| N3 | C11 | 1.449872 |
| N3 | N4 | 1.335758 |
| N3 | C16 | 1.331685 |
| N4 | C21 | 1.311616 |
| N5 | C16 | 1.314764 |
| N5 | C21 | 1.342868 |
| C6 | C11 | 1.532840 |
| C6 | C8 | 1.547147 |
| C6 | C7 | 1.559406 |
| C7 | C9 | 1.543154 |
| C7 | C13 | 1.533039 |
| C7 | C14 | 1.525887 |
| C8 | C10 | 1.535936 |
| C8 | H23 | 1.095431 |
| C8 | C12 | 1.533244 |
| C9 | H25 | 1.091832 |
| C9 | C10 | 1.537008 |
| C9 | H24 | 1.091993 |
| C10 | H26 | 1.092281 |
| C10 | H27 | 1.090076 |
| C11 | H29 | 1.087504 |
| C11 | H28 | 1.092359 |
| C12 | H31 | 1.091364 |
| C12 | H30 | 1.092046 |
| C12 | C15 | 1.504527 |
| C13 | H34 | 1.091520 |
| C13 | H33 | 1.091541 |
| C13 | H32 | 1.091961 |
| C14 | H36 | 1.088327 |
| C14 | H37 | 1.092352 |
| C14 | H35 | 1.091981 |
| C15 | C17 | 1.393513 |
| C15 | C18 | 1.391350 |
| C16 | H39 | 1.078707 |
| C17 | C19 | 1.386015 |
| C17 | H40 | 1.084009 |
| C18 | C20 | 1.388156 |
| C18 | H41 | 1.083289 |
| C19 | C22 | 1.386375 |
| C19 | H42 | 1.081776 |
| C20 | H43 | 1.081859 |
| C20 | C22 | 1.384384 |
| C21 | H44 | 1.078777 |
Solvation input
| CPCM Dielectric | -0.02560307Eh |
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 | -1360.85493423 | Eh |
| Nuclear Repulsion | 1981.34983231 | Eh |
| Electronic Energy | -3342.20476654 | Eh |
| One Electron Energy | -5794.94752517 | Eh |
| Two Electron Energy | 2452.74275863 | Eh |
| Potential Energy | -2716.98621378 | Eh |
| Kinetic Energy | 1356.13127955 | Eh |
| Virial Ratio | 2.00348318 | |
| Dispersion correction | -0.025237643 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.01664 | 34.56456 | -1.45208 |
| y | -5.06466 | 4.73619 | -0.32847 |
| z | -1.38813 | 2.52260 | 1.13448 |
| μ [Debye] | 4.75763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85493423 | Eh |
| Final Single Point Energy | -1360.88017187 | |
| CPCM Dielectric | -0.02560307 | Eh |
| Nuclear Repulsion | 1981.34983231 | Eh |
| Dispersion correction | -0.025237643 | Eh |
Report data
This HTML file
