GENERAL INFO
| Title: | metconazole_trans_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207679 |
| 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 | 1.735302 |
| O2 | C6 | 1.407147 |
| O2 | H38 | 0.969653 |
| N3 | C11 | 1.450637 |
| N3 | N4 | 1.336285 |
| N3 | C16 | 1.329313 |
| N4 | C21 | 1.310285 |
| N5 | C21 | 1.342550 |
| N5 | C16 | 1.314387 |
| C6 | C7 | 1.566128 |
| C6 | C8 | 1.546454 |
| C6 | C11 | 1.540985 |
| C7 | C9 | 1.535423 |
| C7 | C13 | 1.533851 |
| C7 | C14 | 1.526630 |
| C8 | C10 | 1.536251 |
| C8 | C12 | 1.531295 |
| C8 | H23 | 1.093235 |
| C9 | C10 | 1.538530 |
| C9 | H25 | 1.093159 |
| C9 | H24 | 1.091506 |
| C10 | H26 | 1.092554 |
| C10 | H27 | 1.090248 |
| C11 | H28 | 1.089325 |
| C11 | H29 | 1.089231 |
| C12 | C15 | 1.504468 |
| C12 | H30 | 1.094664 |
| C12 | H31 | 1.093140 |
| C13 | H33 | 1.092039 |
| C13 | H32 | 1.090733 |
| C13 | H34 | 1.090553 |
| C14 | H36 | 1.092284 |
| C14 | H35 | 1.091989 |
| C14 | H37 | 1.089649 |
| C15 | C17 | 1.393706 |
| C15 | C18 | 1.390580 |
| C16 | H39 | 1.078529 |
| C17 | C19 | 1.384554 |
| C17 | H40 | 1.082970 |
| C18 | C20 | 1.388939 |
| C18 | H41 | 1.083719 |
| C19 | C22 | 1.387545 |
| C19 | H42 | 1.081573 |
| C20 | C22 | 1.383090 |
| C20 | H43 | 1.081581 |
| C21 | H44 | 1.078448 |
Solvation input
| CPCM Dielectric | -0.03146199Eh |
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 | -1360.83826827 | Eh |
| Nuclear Repulsion | 2020.69961830 | Eh |
| Electronic Energy | -3381.53788657 | Eh |
| One Electron Energy | -5874.04034707 | Eh |
| Two Electron Energy | 2492.50246050 | Eh |
| Potential Energy | -2716.99184047 | Eh |
| Kinetic Energy | 1356.15357220 | Eh |
| Virial Ratio | 2.00345440 | |
| Dispersion correction | -0.026180579 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.86544 | 35.87262 | -1.99282 |
| y | 0.88617 | 0.40339 | 1.28955 |
| z | -5.16746 | 3.77828 | -1.38917 |
| μ [Debye] | 6.99067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83826827 | Eh |
| Final Single Point Energy | -1360.86444885 | |
| CPCM Dielectric | -0.03146199 | Eh |
| Nuclear Repulsion | 2020.6996183 | Eh |
| Dispersion correction | -0.026180579 | Eh |
Report data
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