GENERAL INFO
| Title: | metconazole_cis_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436292 |
| 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 | 1.734415 |
| O2 | H38 | 0.962874 |
| O2 | C6 | 1.412963 |
| N3 | C11 | 1.445879 |
| N3 | C16 | 1.333980 |
| N3 | N4 | 1.335665 |
| N4 | C21 | 1.310028 |
| N5 | C21 | 1.346694 |
| N5 | C16 | 1.312982 |
| C6 | C11 | 1.527349 |
| C6 | C7 | 1.559102 |
| C6 | C8 | 1.558253 |
| C7 | C9 | 1.533679 |
| C7 | C13 | 1.533026 |
| C7 | C14 | 1.524064 |
| C8 | C12 | 1.534255 |
| C8 | H23 | 1.093499 |
| C8 | C10 | 1.547936 |
| C9 | H24 | 1.091912 |
| C9 | H25 | 1.096110 |
| C9 | C10 | 1.528437 |
| C10 | H26 | 1.091504 |
| C10 | H27 | 1.090903 |
| C11 | H29 | 1.086531 |
| C11 | H28 | 1.091575 |
| C12 | H31 | 1.090953 |
| C12 | C15 | 1.503775 |
| C12 | H30 | 1.092754 |
| C13 | H33 | 1.091705 |
| C13 | H34 | 1.091894 |
| C13 | H32 | 1.091621 |
| C14 | H37 | 1.090009 |
| C14 | H35 | 1.092625 |
| C14 | H36 | 1.092124 |
| C15 | C18 | 1.391127 |
| C15 | C17 | 1.394486 |
| C16 | H39 | 1.078228 |
| C17 | H40 | 1.083991 |
| C17 | C19 | 1.385195 |
| C18 | C20 | 1.388658 |
| C18 | H41 | 1.083552 |
| C19 | H42 | 1.081898 |
| C19 | C22 | 1.387117 |
| C20 | C22 | 1.384105 |
| C20 | H43 | 1.081812 |
| C21 | H44 | 1.079153 |
Solvation input
| CPCM Dielectric | -0.02627148Eh |
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 | -1360.85363827 | Eh |
| Nuclear Repulsion | 1991.35085812 | Eh |
| Electronic Energy | -3352.20449639 | Eh |
| One Electron Energy | -5815.09461595 | Eh |
| Two Electron Energy | 2462.89011956 | Eh |
| Potential Energy | -2716.97851721 | Eh |
| Kinetic Energy | 1356.12487894 | Eh |
| Virial Ratio | 2.00348696 | |
| Dispersion correction | -0.025862410 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.68345 | 37.07900 | -2.60445 |
| y | -1.63273 | 2.67778 | 1.04505 |
| z | -2.75155 | 2.68161 | -0.06994 |
| μ [Debye] | 7.13524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85363827 | Eh |
| Final Single Point Energy | -1360.87950068 | |
| CPCM Dielectric | -0.02627148 | Eh |
| Nuclear Repulsion | 1991.35085812 | Eh |
| Dispersion correction | -0.025862410 | Eh |
Report data
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