GENERAL INFO
| Title: | metconazole_cis_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466580 |
| 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 | 1.733437 |
| O2 | H38 | 0.964077 |
| O2 | C6 | 1.415724 |
| N3 | C16 | 1.323552 |
| N3 | N4 | 1.335645 |
| N3 | C11 | 1.458197 |
| N4 | C21 | 1.320731 |
| N4 | H45 | 1.017029 |
| N5 | C16 | 1.323388 |
| N5 | C21 | 1.321693 |
| C6 | C11 | 1.526280 |
| C6 | C7 | 1.560322 |
| C6 | C8 | 1.556101 |
| C7 | C9 | 1.532762 |
| C7 | C13 | 1.532754 |
| C7 | C14 | 1.523575 |
| C8 | H23 | 1.094107 |
| C8 | C12 | 1.534884 |
| C8 | C10 | 1.548413 |
| C9 | C10 | 1.528903 |
| C9 | H25 | 1.094979 |
| C9 | H24 | 1.091484 |
| C10 | H27 | 1.090384 |
| C10 | H26 | 1.090887 |
| C11 | H28 | 1.091662 |
| C11 | H29 | 1.086262 |
| C12 | H31 | 1.092073 |
| C12 | C15 | 1.504504 |
| C12 | H30 | 1.092290 |
| C13 | H32 | 1.091764 |
| C13 | H33 | 1.091640 |
| C13 | H34 | 1.091260 |
| C14 | H35 | 1.089878 |
| C14 | H36 | 1.092607 |
| C14 | H37 | 1.091815 |
| C15 | C17 | 1.393588 |
| C15 | C18 | 1.391283 |
| C16 | H39 | 1.078775 |
| C17 | C19 | 1.385489 |
| C17 | H40 | 1.083911 |
| C18 | C20 | 1.388222 |
| C18 | H41 | 1.083422 |
| C19 | H42 | 1.081891 |
| C19 | C22 | 1.386743 |
| C20 | C22 | 1.384213 |
| C20 | H43 | 1.081869 |
| C21 | H44 | 1.078211 |
Solvation input
| CPCM Dielectric | -0.10755074Eh |
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 | -1361.29534283 | Eh |
| Nuclear Repulsion | 2004.32058399 | Eh |
| Electronic Energy | -3365.61592682 | Eh |
| One Electron Energy | -5818.09890353 | Eh |
| Two Electron Energy | 2452.48297671 | Eh |
| Potential Energy | -2717.72523389 | Eh |
| Kinetic Energy | 1356.42989107 | Eh |
| Virial Ratio | 2.00358695 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.07843 | 35.42841 | -3.65002 |
| y | -5.44802 | 1.19609 | -4.25192 |
| z | -4.95473 | 3.03456 | -1.92017 |
| μ [Debye] | 15.05649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29534283 | Eh |
| Dispersion correction | -0.0261385 | Eh |
| Final Single Point Energy | -1361.32148133 | Eh |
| CPCM Dielectric | -0.10755074 | Eh |
| Nuclear Repulsion | 2004.32058399 | Eh |
Report data
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