GENERAL INFO
| Title: | metconazole_cis_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465552 |
| 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 | 1.733547 |
| O2 | H38 | 0.964177 |
| O2 | C6 | 1.414788 |
| N3 | N4 | 1.335413 |
| N3 | C16 | 1.323590 |
| N3 | C11 | 1.457825 |
| N4 | C21 | 1.321078 |
| N4 | H45 | 1.016468 |
| N5 | C16 | 1.323818 |
| N5 | C21 | 1.321628 |
| C6 | C8 | 1.559045 |
| C6 | C11 | 1.526184 |
| C6 | C7 | 1.560295 |
| C7 | C9 | 1.532734 |
| C7 | C13 | 1.532718 |
| C7 | C14 | 1.523452 |
| C8 | C12 | 1.536046 |
| C8 | H23 | 1.094450 |
| C8 | C10 | 1.547496 |
| C9 | H24 | 1.091605 |
| C9 | H25 | 1.095290 |
| C9 | C10 | 1.527224 |
| C10 | H27 | 1.090567 |
| C10 | H26 | 1.090766 |
| C11 | H28 | 1.091631 |
| C11 | H29 | 1.086171 |
| C12 | H30 | 1.092913 |
| C12 | C15 | 1.503905 |
| C12 | H31 | 1.091534 |
| C13 | H32 | 1.091795 |
| C13 | H34 | 1.091317 |
| C13 | H33 | 1.091590 |
| C14 | H37 | 1.089931 |
| C14 | H35 | 1.092654 |
| C14 | H36 | 1.091828 |
| C15 | C17 | 1.393736 |
| C15 | C18 | 1.391337 |
| C16 | H39 | 1.078793 |
| C17 | C19 | 1.385297 |
| C17 | H40 | 1.084150 |
| C18 | H41 | 1.083353 |
| C18 | C20 | 1.388369 |
| C19 | C22 | 1.386657 |
| C19 | H42 | 1.081910 |
| C20 | H43 | 1.081890 |
| C20 | C22 | 1.384545 |
| C21 | H44 | 1.078229 |
Solvation input
| CPCM Dielectric | -0.10840286Eh |
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 | -1361.29494770 | Eh |
| Nuclear Repulsion | 2012.17151563 | Eh |
| Electronic Energy | -3373.46646333 | Eh |
| One Electron Energy | -5833.71832627 | Eh |
| Two Electron Energy | 2460.25186294 | Eh |
| Potential Energy | -2717.72174986 | Eh |
| Kinetic Energy | 1356.42680217 | Eh |
| Virial Ratio | 2.00358895 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.05402 | 36.39024 | -3.66377 |
| y | -4.62195 | 0.49498 | -4.12698 |
| z | -5.18413 | 3.20921 | -1.97492 |
| μ [Debye] | 14.89839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.2949477 | Eh |
| Dispersion correction | -0.02653654 | Eh |
| Final Single Point Energy | -1361.32148424 | Eh |
| CPCM Dielectric | -0.10840286 | Eh |
| Nuclear Repulsion | 2012.17151563 | Eh |
Report data
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