GENERAL INFO
| Title: | metconazole_trans_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207704 |
| 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 | 1.734883 |
| O2 | C6 | 1.406803 |
| O2 | H38 | 0.962915 |
| N3 | C11 | 1.449326 |
| N3 | N4 | 1.336159 |
| N3 | C16 | 1.335487 |
| N4 | C21 | 1.309230 |
| N5 | C21 | 1.345932 |
| N5 | C16 | 1.313132 |
| C6 | C7 | 1.571170 |
| C6 | C8 | 1.544994 |
| C6 | C11 | 1.534147 |
| C7 | C9 | 1.544464 |
| C7 | C13 | 1.533850 |
| C7 | C14 | 1.527445 |
| C8 | C12 | 1.529308 |
| C8 | C10 | 1.526218 |
| C8 | H23 | 1.097750 |
| C9 | C10 | 1.541171 |
| C9 | H25 | 1.092042 |
| C9 | H24 | 1.091571 |
| C10 | H26 | 1.093470 |
| C10 | H27 | 1.089903 |
| C11 | H29 | 1.089688 |
| C11 | H28 | 1.088296 |
| C12 | C15 | 1.504430 |
| C12 | H31 | 1.093231 |
| C12 | H30 | 1.090051 |
| C13 | H32 | 1.091932 |
| C13 | H33 | 1.091408 |
| C13 | H34 | 1.091118 |
| C14 | H35 | 1.092488 |
| C14 | H36 | 1.092001 |
| C14 | H37 | 1.090595 |
| C15 | C17 | 1.393184 |
| C15 | C18 | 1.392100 |
| C16 | H39 | 1.076863 |
| C17 | C19 | 1.386488 |
| C17 | H40 | 1.083775 |
| C18 | C20 | 1.387552 |
| C18 | H41 | 1.083412 |
| C19 | C22 | 1.385963 |
| C19 | H42 | 1.081814 |
| C20 | C22 | 1.385011 |
| C20 | H43 | 1.081698 |
| C21 | H44 | 1.078985 |
Solvation input
| CPCM Dielectric | -0.02595129Eh |
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 | -1360.85044619 | Eh |
| Nuclear Repulsion | 1977.34892326 | Eh |
| Electronic Energy | -3338.19936945 | Eh |
| One Electron Energy | -5786.78663353 | Eh |
| Two Electron Energy | 2448.58726408 | Eh |
| Potential Energy | -2716.97051189 | Eh |
| Kinetic Energy | 1356.12006570 | Eh |
| Virial Ratio | 2.00348817 | |
| Dispersion correction | -0.025303347 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.30659 | 34.18413 | -2.12246 |
| y | -4.63702 | 5.77513 | 1.13811 |
| z | -4.56268 | 4.74635 | 0.18367 |
| μ [Debye] | 6.13931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85044619 | Eh |
| Final Single Point Energy | -1360.87574954 | |
| CPCM Dielectric | -0.02595129 | Eh |
| Nuclear Repulsion | 1977.34892326 | Eh |
| Dispersion correction | -0.025303347 | Eh |
Report data
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