GENERAL INFO
| Title: | metconazole_trans_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207707 |
| 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 | 1.734561 |
| O2 | C6 | 1.415666 |
| O2 | H38 | 0.968926 |
| N3 | C11 | 1.449926 |
| N3 | N4 | 1.335983 |
| N3 | C16 | 1.332453 |
| N4 | C21 | 1.310886 |
| N5 | C21 | 1.343959 |
| N5 | C16 | 1.314028 |
| C6 | C8 | 1.567032 |
| C6 | C7 | 1.563069 |
| C6 | C11 | 1.533572 |
| C7 | C9 | 1.534493 |
| C7 | C14 | 1.531665 |
| C7 | C13 | 1.525558 |
| C8 | C10 | 1.539285 |
| C8 | C12 | 1.534192 |
| C8 | H23 | 1.092867 |
| C9 | C10 | 1.521050 |
| C9 | H24 | 1.093459 |
| C9 | H25 | 1.092541 |
| C10 | H26 | 1.093315 |
| C10 | H27 | 1.090295 |
| C11 | H28 | 1.091732 |
| C11 | H29 | 1.087849 |
| C12 | C15 | 1.504322 |
| C12 | H30 | 1.093276 |
| C12 | H31 | 1.092900 |
| C13 | H32 | 1.092689 |
| C13 | H33 | 1.090694 |
| C13 | H34 | 1.090225 |
| C14 | H37 | 1.092026 |
| C14 | H36 | 1.091477 |
| C14 | H35 | 1.091091 |
| C15 | C18 | 1.393950 |
| C15 | C17 | 1.390793 |
| C16 | H39 | 1.078836 |
| C17 | C19 | 1.388525 |
| C17 | H40 | 1.083254 |
| C18 | C20 | 1.385389 |
| C18 | H41 | 1.083818 |
| C19 | C22 | 1.384038 |
| C19 | H42 | 1.081776 |
| C20 | C22 | 1.386831 |
| C20 | H43 | 1.081774 |
| C21 | H44 | 1.078861 |
Solvation input
| CPCM Dielectric | -0.02624142Eh |
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 | -1360.85272644 | Eh |
| Nuclear Repulsion | 1954.55073510 | Eh |
| Electronic Energy | -3315.40346154 | Eh |
| One Electron Energy | -5741.04026432 | Eh |
| Two Electron Energy | 2425.63680277 | Eh |
| Potential Energy | -2716.98093685 | Eh |
| Kinetic Energy | 1356.12821041 | Eh |
| Virial Ratio | 2.00348383 | |
| Dispersion correction | -0.025442111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.23267 | 26.32006 | 0.08739 |
| y | -11.26142 | 11.28882 | 0.02740 |
| z | -8.25270 | 6.97642 | -1.27628 |
| μ [Debye] | 3.25238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85272644 | Eh |
| Final Single Point Energy | -1360.87816855 | |
| CPCM Dielectric | -0.02624142 | Eh |
| Nuclear Repulsion | 1954.5507351 | Eh |
| Dispersion correction | -0.025442111 | Eh |
Report data
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