GENERAL INFO
| Title: | metconazole_cis_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465571 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.733776 |
| O2 | H38 | 0.963719 |
| O2 | C6 | 1.411898 |
| N3 | C16 | 1.312465 |
| N3 | N4 | 1.343489 |
| N3 | C11 | 1.454933 |
| N4 | C21 | 1.294232 |
| N5 | C21 | 1.354627 |
| N5 | H45 | 1.013988 |
| N5 | C16 | 1.327126 |
| C6 | C8 | 1.560195 |
| C6 | C11 | 1.528433 |
| C6 | C7 | 1.560540 |
| C7 | C9 | 1.532357 |
| C7 | C13 | 1.533046 |
| C7 | C14 | 1.523403 |
| C8 | C10 | 1.547773 |
| C8 | C12 | 1.534934 |
| C8 | H23 | 1.093598 |
| C9 | H24 | 1.091709 |
| C9 | H25 | 1.095308 |
| C9 | C10 | 1.527410 |
| C10 | H27 | 1.090683 |
| C10 | H26 | 1.091251 |
| C11 | H28 | 1.090444 |
| C11 | H29 | 1.085857 |
| C12 | H31 | 1.091883 |
| C12 | C15 | 1.504660 |
| C12 | H30 | 1.092689 |
| C13 | H33 | 1.091543 |
| C13 | H34 | 1.091473 |
| C13 | H32 | 1.091654 |
| C14 | H37 | 1.090116 |
| C14 | H35 | 1.092668 |
| C14 | H36 | 1.091974 |
| C15 | C17 | 1.391054 |
| C15 | C18 | 1.394381 |
| C16 | H39 | 1.076918 |
| C17 | C19 | 1.388788 |
| C17 | H40 | 1.083456 |
| C18 | C20 | 1.385081 |
| C18 | H41 | 1.083850 |
| C19 | C22 | 1.384093 |
| C19 | H42 | 1.081886 |
| C20 | C22 | 1.387027 |
| C20 | H43 | 1.081933 |
| C21 | H44 | 1.077065 |
Solvation input
| CPCM Dielectric | -0.10638621Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1361.30608560 | Eh |
| Nuclear Repulsion | 2010.48710078 | Eh |
| Electronic Energy | -3371.79318638 | Eh |
| One Electron Energy | -5832.34505610 | Eh |
| Two Electron Energy | 2460.55186971 | Eh |
| Potential Energy | -2717.74624900 | Eh |
| Kinetic Energy | 1356.44016339 | Eh |
| Virial Ratio | 2.00358727 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.50636 | -36.56658 | 1.93978 |
| y | 8.06083 | -1.77630 | 6.28453 |
| z | -5.66800 | 3.13324 | -2.53476 |
| μ [Debye] | 17.91618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.3060856 | Eh |
| Dispersion correction | -0.02627008 | Eh |
| Final Single Point Energy | -1361.33235568 | Eh |
| CPCM Dielectric | -0.10638621 | Eh |
| Nuclear Repulsion | 2010.48710078 | Eh |
Report data
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