GENERAL INFO
| Title: | metconazole_trans_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207695 |
| 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 | 1.734005 |
| O2 | C6 | 1.408494 |
| O2 | H38 | 0.962193 |
| N3 | C11 | 1.449530 |
| N3 | C16 | 1.336805 |
| N3 | N4 | 1.335284 |
| N4 | C21 | 1.308470 |
| N5 | C21 | 1.346528 |
| N5 | C16 | 1.312146 |
| C6 | C7 | 1.564234 |
| C6 | C11 | 1.544981 |
| C6 | C8 | 1.543285 |
| C7 | C9 | 1.540751 |
| C7 | C13 | 1.533938 |
| C7 | C14 | 1.528319 |
| C8 | C10 | 1.531333 |
| C8 | C12 | 1.529861 |
| C8 | H23 | 1.095112 |
| C9 | C10 | 1.540931 |
| C9 | H25 | 1.092506 |
| C9 | H24 | 1.091367 |
| C10 | H26 | 1.093245 |
| C10 | H27 | 1.089874 |
| C11 | H28 | 1.089184 |
| C11 | H29 | 1.088442 |
| C12 | C15 | 1.503798 |
| C12 | H31 | 1.095696 |
| C12 | H30 | 1.089424 |
| C13 | H32 | 1.091384 |
| C13 | H33 | 1.090198 |
| C13 | H34 | 1.089803 |
| C14 | H36 | 1.092481 |
| C14 | H37 | 1.092115 |
| C14 | H35 | 1.090452 |
| C15 | C18 | 1.393034 |
| C15 | C17 | 1.391632 |
| C16 | H39 | 1.078259 |
| C17 | C19 | 1.387708 |
| C17 | H40 | 1.083490 |
| C18 | C20 | 1.386187 |
| C18 | H41 | 1.083940 |
| C19 | C22 | 1.384984 |
| C19 | H42 | 1.081900 |
| C20 | C22 | 1.386401 |
| C20 | H43 | 1.081840 |
| C21 | H44 | 1.079103 |
Solvation input
| CPCM Dielectric | -0.02532688Eh |
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 | -1360.84759196 | Eh |
| Nuclear Repulsion | 1973.81809911 | Eh |
| Electronic Energy | -3334.66569107 | Eh |
| One Electron Energy | -5779.51556508 | Eh |
| Two Electron Energy | 2444.84987401 | Eh |
| Potential Energy | -2716.97151968 | Eh |
| Kinetic Energy | 1356.12392773 | Eh |
| Virial Ratio | 2.00348321 | |
| Dispersion correction | -0.025314011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.10530 | 33.61104 | -1.49427 |
| y | -5.53742 | 6.15676 | 0.61933 |
| z | -5.89582 | 5.57411 | -0.32171 |
| μ [Debye] | 4.19197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84759196 | Eh |
| Final Single Point Energy | -1360.87290597 | |
| CPCM Dielectric | -0.02532688 | Eh |
| Nuclear Repulsion | 1973.81809911 | Eh |
| Dispersion correction | -0.025314011 | Eh |
Report data
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