GENERAL INFO
| Title: | metconazole_trans_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207670 |
| 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 | 1.734244 |
| O2 | C6 | 1.418544 |
| O2 | H38 | 0.968113 |
| N3 | C11 | 1.449942 |
| N3 | N4 | 1.337371 |
| N3 | C16 | 1.330251 |
| N4 | C21 | 1.310340 |
| N5 | C21 | 1.342942 |
| N5 | C16 | 1.314039 |
| C6 | C8 | 1.566345 |
| C6 | C7 | 1.564313 |
| C6 | C11 | 1.533770 |
| C7 | C9 | 1.534051 |
| C7 | C14 | 1.532222 |
| C7 | C13 | 1.526437 |
| C8 | C10 | 1.541194 |
| C8 | C12 | 1.532456 |
| C8 | H23 | 1.091627 |
| C9 | C10 | 1.519567 |
| C9 | H24 | 1.093086 |
| C9 | H25 | 1.092016 |
| C10 | H26 | 1.092962 |
| C10 | H27 | 1.090408 |
| C11 | H28 | 1.089524 |
| C11 | H29 | 1.088026 |
| C12 | C15 | 1.507024 |
| C12 | H30 | 1.095084 |
| C12 | H31 | 1.093074 |
| C13 | H32 | 1.092124 |
| C13 | H33 | 1.090738 |
| C13 | H34 | 1.090251 |
| C14 | H36 | 1.091769 |
| C14 | H35 | 1.090850 |
| C14 | H37 | 1.090579 |
| C15 | C18 | 1.393549 |
| C15 | C17 | 1.392487 |
| C16 | H39 | 1.078457 |
| C17 | C19 | 1.387372 |
| C17 | H40 | 1.083367 |
| C18 | C20 | 1.386362 |
| C18 | H41 | 1.082525 |
| C19 | C22 | 1.384714 |
| C19 | H42 | 1.081495 |
| C20 | C22 | 1.385725 |
| C20 | H43 | 1.081559 |
| C21 | H44 | 1.078526 |
Solvation input
| CPCM Dielectric | -0.02996459Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.84105592 | Eh |
| Nuclear Repulsion | 2013.72442102 | Eh |
| Electronic Energy | -3374.56547695 | Eh |
| One Electron Energy | -5859.49207293 | Eh |
| Two Electron Energy | 2484.92659598 | Eh |
| Potential Energy | -2716.99302507 | Eh |
| Kinetic Energy | 1356.15196914 | Eh |
| Virial Ratio | 2.00345764 | |
| Dispersion correction | -0.026480120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.66396 | 36.59276 | -1.07120 |
| y | 1.18568 | 0.25405 | 1.43973 |
| z | -6.99049 | 5.72055 | -1.26994 |
| μ [Debye] | 5.58793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84105592 | Eh |
| Final Single Point Energy | -1360.86753604 | |
| CPCM Dielectric | -0.02996459 | Eh |
| Nuclear Repulsion | 2013.72442102 | Eh |
| Dispersion correction | -0.026480120 | Eh |
Report data
This HTML file
