GENERAL INFO
| Title: | metconazole_trans_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207684 |
| 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 | 1.734180 |
| O2 | C6 | 1.416970 |
| O2 | H38 | 0.969949 |
| N3 | C11 | 1.453136 |
| N3 | N4 | 1.336812 |
| N3 | C16 | 1.330845 |
| N4 | C21 | 1.310061 |
| N5 | C21 | 1.342640 |
| N5 | C16 | 1.313453 |
| C6 | C8 | 1.564574 |
| C6 | C7 | 1.555584 |
| C6 | C11 | 1.531664 |
| C7 | C9 | 1.533104 |
| C7 | C14 | 1.532034 |
| C7 | C13 | 1.525332 |
| C8 | C10 | 1.546480 |
| C8 | C12 | 1.536054 |
| C8 | H23 | 1.093545 |
| C9 | C10 | 1.525910 |
| C9 | H24 | 1.092273 |
| C9 | H25 | 1.091977 |
| C10 | H26 | 1.092909 |
| C10 | H27 | 1.089997 |
| C11 | H29 | 1.092197 |
| C11 | H28 | 1.087699 |
| C12 | C15 | 1.503627 |
| C12 | H30 | 1.092027 |
| C12 | H31 | 1.091045 |
| C13 | H32 | 1.092599 |
| C13 | H34 | 1.092145 |
| C13 | H33 | 1.088588 |
| C14 | H36 | 1.091574 |
| C14 | H37 | 1.091363 |
| C14 | H35 | 1.090267 |
| C15 | C18 | 1.393959 |
| C15 | C17 | 1.390882 |
| C16 | H39 | 1.078637 |
| C17 | C19 | 1.388420 |
| C17 | H40 | 1.083051 |
| C18 | C20 | 1.385449 |
| C18 | H41 | 1.083796 |
| C19 | C22 | 1.384331 |
| C19 | H42 | 1.081472 |
| C20 | C22 | 1.386877 |
| C20 | H43 | 1.081534 |
| C21 | H44 | 1.078383 |
Solvation input
| CPCM Dielectric | -0.03000215Eh |
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 | -1360.84148603 | Eh |
| Nuclear Repulsion | 1985.05093165 | Eh |
| Electronic Energy | -3345.89241769 | Eh |
| One Electron Energy | -5802.21941498 | Eh |
| Two Electron Energy | 2456.32699730 | Eh |
| Potential Energy | -2716.99855140 | Eh |
| Kinetic Energy | 1356.15706536 | Eh |
| Virial Ratio | 2.00345419 | |
| Dispersion correction | -0.025398117 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.50158 | 34.37678 | -1.12480 |
| y | -3.32368 | 3.67862 | 0.35495 |
| z | -8.87758 | 7.20958 | -1.66800 |
| μ [Debye] | 5.19261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84148603 | Eh |
| Final Single Point Energy | -1360.86688415 | |
| CPCM Dielectric | -0.03000215 | Eh |
| Nuclear Repulsion | 1985.05093165 | Eh |
| Dispersion correction | -0.025398117 | Eh |
Report data
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