GENERAL INFO
| Title: | metconazole_trans_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207683 |
| 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 | 1.734185 |
| O2 | C6 | 1.417036 |
| O2 | H38 | 0.968873 |
| N3 | C11 | 1.450380 |
| N3 | N4 | 1.337875 |
| N3 | C16 | 1.330886 |
| N4 | C21 | 1.310061 |
| N5 | C21 | 1.343243 |
| N5 | C16 | 1.313334 |
| C6 | C7 | 1.580272 |
| C6 | C8 | 1.546092 |
| C6 | C11 | 1.534016 |
| C7 | C9 | 1.554645 |
| C7 | C14 | 1.531582 |
| C7 | C13 | 1.530104 |
| C8 | C12 | 1.537464 |
| C8 | C10 | 1.527492 |
| C8 | H23 | 1.094467 |
| C9 | C10 | 1.524937 |
| C9 | H25 | 1.093667 |
| C9 | H24 | 1.091539 |
| C10 | H27 | 1.090950 |
| C10 | H26 | 1.090787 |
| C11 | H28 | 1.092384 |
| C11 | H29 | 1.087287 |
| C12 | C15 | 1.501925 |
| C12 | H31 | 1.092576 |
| C12 | H30 | 1.091429 |
| C13 | H34 | 1.092316 |
| C13 | H33 | 1.091576 |
| C13 | H32 | 1.089657 |
| C14 | H35 | 1.091731 |
| C14 | H37 | 1.091001 |
| C14 | H36 | 1.090140 |
| C15 | C17 | 1.393437 |
| C15 | C18 | 1.391285 |
| C16 | H39 | 1.078505 |
| C17 | C19 | 1.385843 |
| C17 | H40 | 1.083583 |
| C18 | C20 | 1.388021 |
| C18 | H41 | 1.083411 |
| C19 | C22 | 1.386714 |
| C19 | H42 | 1.081551 |
| C20 | C22 | 1.384614 |
| C20 | H43 | 1.081548 |
| C21 | H44 | 1.078417 |
Solvation input
| CPCM Dielectric | -0.03073581Eh |
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 | -1360.83968827 | Eh |
| Nuclear Repulsion | 1959.46359384 | Eh |
| Electronic Energy | -3320.30328212 | Eh |
| One Electron Energy | -5750.83736181 | Eh |
| Two Electron Energy | 2430.53407969 | Eh |
| Potential Energy | -2716.99250126 | Eh |
| Kinetic Energy | 1356.15281298 | Eh |
| Virial Ratio | 2.00345601 | |
| Dispersion correction | -0.025641376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.55194 | 25.83836 | 0.28642 |
| y | -11.18615 | 11.13543 | -0.05072 |
| z | -8.65716 | 7.32361 | -1.33355 |
| μ [Debye] | 3.46931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83968827 | Eh |
| Final Single Point Energy | -1360.86532965 | |
| CPCM Dielectric | -0.03073581 | Eh |
| Nuclear Repulsion | 1959.46359384 | Eh |
| Dispersion correction | -0.025641376 | Eh |
Report data
This HTML file
