GENERAL INFO
| Title: | metconazole_trans_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207693 |
| 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 | 1.735016 |
| O2 | C6 | 1.407668 |
| O2 | H38 | 0.964153 |
| N3 | C11 | 1.450170 |
| N3 | N4 | 1.336041 |
| N3 | C16 | 1.335323 |
| N4 | C21 | 1.309187 |
| N5 | C21 | 1.345860 |
| N5 | C16 | 1.313352 |
| C6 | C7 | 1.568543 |
| C6 | C8 | 1.539988 |
| C6 | C11 | 1.539528 |
| C7 | C9 | 1.541857 |
| C7 | C13 | 1.533172 |
| C7 | C14 | 1.528421 |
| C8 | C12 | 1.530158 |
| C8 | C10 | 1.530074 |
| C8 | H23 | 1.094756 |
| C9 | C10 | 1.540941 |
| C9 | H25 | 1.092501 |
| C9 | H24 | 1.091421 |
| C10 | H26 | 1.093495 |
| C10 | H27 | 1.089943 |
| C11 | H29 | 1.091119 |
| C11 | H28 | 1.088838 |
| C12 | C15 | 1.504256 |
| C12 | H31 | 1.093271 |
| C12 | H30 | 1.090292 |
| C13 | H34 | 1.091711 |
| C13 | H32 | 1.091213 |
| C13 | H33 | 1.090267 |
| C14 | H36 | 1.093855 |
| C14 | H37 | 1.091863 |
| C14 | H35 | 1.090330 |
| C15 | C18 | 1.393434 |
| C15 | C17 | 1.391716 |
| C16 | H39 | 1.076827 |
| C17 | C19 | 1.387814 |
| C17 | H40 | 1.083424 |
| C18 | C20 | 1.386174 |
| C18 | H41 | 1.083860 |
| C19 | C22 | 1.384727 |
| C19 | H42 | 1.081771 |
| C20 | C22 | 1.386322 |
| C20 | H43 | 1.081745 |
| C21 | H44 | 1.079026 |
Solvation input
| CPCM Dielectric | -0.02858253Eh |
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 | -1360.84925240 | Eh |
| Nuclear Repulsion | 1978.91605415 | Eh |
| Electronic Energy | -3339.76530655 | Eh |
| One Electron Energy | -5790.15340709 | Eh |
| Two Electron Energy | 2450.38810054 | Eh |
| Potential Energy | -2716.96745540 | Eh |
| Kinetic Energy | 1356.11820300 | Eh |
| Virial Ratio | 2.00348867 | |
| Dispersion correction | -0.025412562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.93704 | 34.09383 | -2.84321 |
| y | -5.62465 | 5.94212 | 0.31747 |
| z | -5.87625 | 5.48821 | -0.38803 |
| μ [Debye] | 7.33837 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.8492524 | Eh |
| Final Single Point Energy | -1360.87466496 | |
| CPCM Dielectric | -0.02858253 | Eh |
| Nuclear Repulsion | 1978.91605415 | Eh |
| Dispersion correction | -0.025412562 | Eh |
Report data
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