GENERAL INFO
| Title: | metconazole_cis_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436287 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734276 |
| O2 | C6 | 1.411757 |
| O2 | H38 | 0.962628 |
| N3 | N4 | 1.334555 |
| N3 | C16 | 1.335502 |
| N3 | C11 | 1.445797 |
| N4 | C21 | 1.309650 |
| N5 | C16 | 1.312458 |
| N5 | C21 | 1.346337 |
| C6 | C7 | 1.558624 |
| C6 | C8 | 1.546566 |
| C6 | C11 | 1.536734 |
| C7 | C13 | 1.530498 |
| C7 | C9 | 1.536166 |
| C7 | C14 | 1.527575 |
| C8 | H23 | 1.095105 |
| C8 | C12 | 1.532997 |
| C8 | C10 | 1.542837 |
| C9 | H25 | 1.092712 |
| C9 | C10 | 1.530733 |
| C9 | H24 | 1.092043 |
| C10 | H27 | 1.090945 |
| C10 | H26 | 1.091517 |
| C11 | H28 | 1.087444 |
| C11 | H29 | 1.091439 |
| C12 | H30 | 1.090967 |
| C12 | H31 | 1.093937 |
| C12 | C15 | 1.503272 |
| C13 | H34 | 1.091712 |
| C13 | H32 | 1.091745 |
| C13 | H33 | 1.091122 |
| C14 | H36 | 1.090018 |
| C14 | H37 | 1.092129 |
| C14 | H35 | 1.092714 |
| C15 | C17 | 1.393838 |
| C15 | C18 | 1.391571 |
| C16 | H39 | 1.078849 |
| C17 | C19 | 1.385719 |
| C17 | H40 | 1.084023 |
| C18 | C20 | 1.388071 |
| C18 | H41 | 1.083351 |
| C19 | H42 | 1.081814 |
| C19 | C22 | 1.386652 |
| C20 | C22 | 1.384472 |
| C20 | H43 | 1.081809 |
| C21 | H44 | 1.079056 |
Solvation input
| CPCM Dielectric | -0.02549905Eh |
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 | -1360.85400208 | Eh |
| Nuclear Repulsion | 1946.61682622 | Eh |
| Electronic Energy | -3307.47082830 | Eh |
| One Electron Energy | -5725.15211565 | Eh |
| Two Electron Energy | 2417.68128735 | Eh |
| Potential Energy | -2716.98742421 | Eh |
| Kinetic Energy | 1356.13342213 | Eh |
| Virial Ratio | 2.00348091 | |
| Dispersion correction | -0.025058902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.48899 | 29.14606 | -0.34292 |
| y | -8.61854 | 9.03116 | 0.41262 |
| z | -2.66276 | 2.77219 | 0.10943 |
| μ [Debye] | 1.39180 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85400208 | Eh |
| Final Single Point Energy | -1360.87906098 | |
| CPCM Dielectric | -0.02549905 | Eh |
| Nuclear Repulsion | 1946.61682622 | Eh |
| Dispersion correction | -0.025058902 | Eh |
Report data
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