GENERAL INFO
| Title: | metconazole_trans_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436240 |
| 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 | 1.734247 |
| O2 | C6 | 1.415366 |
| O2 | H38 | 0.962306 |
| N3 | N4 | 1.334890 |
| N3 | C11 | 1.447012 |
| N3 | C16 | 1.334927 |
| N4 | C21 | 1.308571 |
| N5 | C21 | 1.346379 |
| N5 | C16 | 1.312251 |
| C6 | C11 | 1.538769 |
| C6 | C7 | 1.553845 |
| C6 | C8 | 1.561012 |
| C7 | C14 | 1.531590 |
| C7 | C9 | 1.532991 |
| C7 | C13 | 1.525835 |
| C8 | H23 | 1.095402 |
| C8 | C12 | 1.535734 |
| C8 | C10 | 1.546881 |
| C9 | C10 | 1.527216 |
| C9 | H25 | 1.092299 |
| C9 | H24 | 1.092365 |
| C10 | H27 | 1.090209 |
| C10 | H26 | 1.092900 |
| C11 | H29 | 1.091078 |
| C11 | H28 | 1.087664 |
| C12 | H31 | 1.090418 |
| C12 | C15 | 1.503680 |
| C12 | H30 | 1.092231 |
| C13 | H34 | 1.092771 |
| C13 | H32 | 1.088922 |
| C13 | H33 | 1.092245 |
| C14 | H35 | 1.092017 |
| C14 | H37 | 1.090191 |
| C14 | H36 | 1.091801 |
| C15 | C17 | 1.394437 |
| C15 | C18 | 1.390912 |
| C16 | H39 | 1.078457 |
| C17 | C19 | 1.385099 |
| C17 | H40 | 1.084070 |
| C18 | C20 | 1.388609 |
| C18 | H41 | 1.083322 |
| C19 | H42 | 1.081797 |
| C19 | C22 | 1.386882 |
| C20 | C22 | 1.384270 |
| C20 | H43 | 1.081777 |
| C21 | H44 | 1.079114 |
Solvation input
| CPCM Dielectric | -0.02539514Eh |
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 | -1360.85002439 | Eh |
| Nuclear Repulsion | 1973.65999766 | Eh |
| Electronic Energy | -3334.51002205 | Eh |
| One Electron Energy | -5779.34148727 | Eh |
| Two Electron Energy | 2444.83146523 | Eh |
| Potential Energy | -2716.98775381 | Eh |
| Kinetic Energy | 1356.13772942 | Eh |
| Virial Ratio | 2.00347479 | |
| Dispersion correction | -0.025289579 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.71395 | 34.18688 | -1.52707 |
| y | -3.71926 | 4.33818 | 0.61892 |
| z | -8.53872 | 7.74768 | -0.79105 |
| μ [Debye] | 4.64583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85002439 | Eh |
| Final Single Point Energy | -1360.87531397 | |
| CPCM Dielectric | -0.02539514 | Eh |
| Nuclear Repulsion | 1973.65999766 | Eh |
| Dispersion correction | -0.025289579 | Eh |
Report data
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