GENERAL INFO
| Title: | metconazole_cis_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207758 |
| 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 | 1.734525 |
| O2 | C6 | 1.410593 |
| O2 | H38 | 0.969310 |
| N3 | C11 | 1.448493 |
| N3 | N4 | 1.335509 |
| N3 | C16 | 1.332092 |
| N4 | C21 | 1.311060 |
| N5 | C21 | 1.343688 |
| N5 | C16 | 1.314274 |
| C6 | C7 | 1.559054 |
| C6 | C8 | 1.549609 |
| C6 | C11 | 1.532952 |
| C7 | C9 | 1.534938 |
| C7 | C13 | 1.531327 |
| C7 | C14 | 1.525901 |
| C8 | C10 | 1.546548 |
| C8 | C12 | 1.527874 |
| C8 | H23 | 1.094929 |
| C9 | C10 | 1.531685 |
| C9 | H24 | 1.092170 |
| C9 | H25 | 1.092147 |
| C10 | H26 | 1.091465 |
| C10 | H27 | 1.091299 |
| C11 | H29 | 1.092230 |
| C11 | H28 | 1.087950 |
| C12 | C15 | 1.508446 |
| C12 | H30 | 1.094003 |
| C12 | H31 | 1.093331 |
| C13 | H34 | 1.091979 |
| C13 | H32 | 1.091903 |
| C13 | H33 | 1.091430 |
| C14 | H35 | 1.092526 |
| C14 | H37 | 1.091133 |
| C14 | H36 | 1.090140 |
| C15 | C18 | 1.395912 |
| C15 | C17 | 1.391874 |
| C16 | H39 | 1.078707 |
| C17 | C19 | 1.389312 |
| C17 | H40 | 1.081550 |
| C18 | C20 | 1.384613 |
| C18 | H41 | 1.083793 |
| C19 | C22 | 1.383184 |
| C19 | H42 | 1.081797 |
| C20 | C22 | 1.386514 |
| C20 | H43 | 1.081785 |
| C21 | H44 | 1.078748 |
Solvation input
| CPCM Dielectric | -0.02499229Eh |
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 | -1360.85348334 | Eh |
| Nuclear Repulsion | 1946.19867302 | Eh |
| Electronic Energy | -3307.05215636 | Eh |
| One Electron Energy | -5724.47260050 | Eh |
| Two Electron Energy | 2417.42044414 | Eh |
| Potential Energy | -2716.98198261 | Eh |
| Kinetic Energy | 1356.12849927 | Eh |
| Virial Ratio | 2.00348417 | |
| Dispersion correction | -0.024837436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.76482 | 31.39821 | -0.36661 |
| y | -8.92200 | 8.60592 | -0.31608 |
| z | 0.47414 | 0.47622 | 0.95036 |
| μ [Debye] | 2.71091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85348334 | Eh |
| Final Single Point Energy | -1360.87832077 | |
| CPCM Dielectric | -0.02499229 | Eh |
| Nuclear Repulsion | 1946.19867302 | Eh |
| Dispersion correction | -0.024837436 | Eh |
Report data
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