GENERAL INFO
| Title: | metconazole_trans_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466651 |
| 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 | 1.734968 |
| O2 | H38 | 0.964838 |
| O2 | C6 | 1.418868 |
| N3 | N4 | 1.345099 |
| N3 | C16 | 1.314212 |
| N3 | C11 | 1.465108 |
| N4 | C21 | 1.293091 |
| N5 | C21 | 1.353421 |
| N5 | C16 | 1.328130 |
| N5 | H45 | 1.013366 |
| C6 | C8 | 1.545683 |
| C6 | C7 | 1.585131 |
| C6 | C11 | 1.523459 |
| C7 | C9 | 1.550550 |
| C7 | C14 | 1.532039 |
| C7 | C13 | 1.530497 |
| C8 | C10 | 1.531583 |
| C8 | C12 | 1.536359 |
| C8 | H23 | 1.093640 |
| C9 | H25 | 1.093040 |
| C9 | H24 | 1.091547 |
| C9 | C10 | 1.524273 |
| C10 | H26 | 1.091374 |
| C10 | H27 | 1.091339 |
| C11 | H28 | 1.086660 |
| C11 | H29 | 1.093086 |
| C12 | C15 | 1.506619 |
| C12 | H30 | 1.094506 |
| C12 | H31 | 1.090970 |
| C13 | H34 | 1.094339 |
| C13 | H33 | 1.091064 |
| C13 | H32 | 1.090551 |
| C14 | H35 | 1.091673 |
| C14 | H37 | 1.091966 |
| C14 | H36 | 1.090292 |
| C15 | C17 | 1.391941 |
| C15 | C18 | 1.394458 |
| C16 | H39 | 1.075698 |
| C17 | C19 | 1.388408 |
| C17 | H40 | 1.083780 |
| C18 | H41 | 1.083626 |
| C18 | C20 | 1.385852 |
| C19 | H42 | 1.081993 |
| C19 | C22 | 1.383140 |
| C20 | H43 | 1.082026 |
| C20 | C22 | 1.387046 |
| C21 | H44 | 1.077102 |
Solvation input
| CPCM Dielectric | -0.10085130Eh |
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 | -1361.29758066 | Eh |
| Nuclear Repulsion | 2113.21736367 | Eh |
| Electronic Energy | -3474.51494433 | Eh |
| One Electron Energy | -6036.20851025 | Eh |
| Two Electron Energy | 2561.69356591 | Eh |
| Potential Energy | -2717.73472874 | Eh |
| Kinetic Energy | 1356.43714808 | Eh |
| Virial Ratio | 2.00358323 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.89808 | -40.35401 | 0.54407 |
| y | -5.46788 | 7.27214 | 1.80426 |
| z | 1.42442 | 1.93691 | 3.36134 |
| μ [Debye] | 9.79498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29758066 | Eh |
| Dispersion correction | -0.0302297 | Eh |
| Final Single Point Energy | -1361.32781036 | Eh |
| CPCM Dielectric | -0.1008513 | Eh |
| Nuclear Repulsion | 2113.21736367 | Eh |
Report data
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