GENERAL INFO
| Title: | metconazole_trans_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466632 |
| 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 | 1.733110 |
| O2 | H38 | 0.966699 |
| O2 | C6 | 1.429356 |
| N3 | N4 | 1.335528 |
| N3 | C16 | 1.322512 |
| N3 | C11 | 1.462196 |
| N4 | C21 | 1.317862 |
| N4 | H45 | 1.024739 |
| N5 | C21 | 1.323348 |
| N5 | C16 | 1.325036 |
| C6 | C7 | 1.560041 |
| C6 | C11 | 1.532526 |
| C6 | C8 | 1.558546 |
| C7 | C14 | 1.531394 |
| C7 | C9 | 1.531986 |
| C7 | C13 | 1.526765 |
| C8 | C10 | 1.547856 |
| C8 | C12 | 1.532168 |
| C8 | H23 | 1.091941 |
| C9 | C10 | 1.522203 |
| C9 | H24 | 1.092509 |
| C9 | H25 | 1.091460 |
| C10 | H27 | 1.090043 |
| C10 | H26 | 1.092472 |
| C11 | H29 | 1.091560 |
| C11 | H28 | 1.087799 |
| C12 | H31 | 1.092265 |
| C12 | H30 | 1.094955 |
| C12 | C15 | 1.506200 |
| C13 | H34 | 1.092345 |
| C13 | H32 | 1.091726 |
| C13 | H33 | 1.091095 |
| C14 | H37 | 1.089556 |
| C14 | H36 | 1.091172 |
| C14 | H35 | 1.091476 |
| C15 | C17 | 1.394003 |
| C15 | C18 | 1.392705 |
| C16 | H39 | 1.077979 |
| C17 | C19 | 1.386636 |
| C17 | H40 | 1.082863 |
| C18 | H41 | 1.083413 |
| C18 | C20 | 1.387380 |
| C19 | C22 | 1.385372 |
| C19 | H42 | 1.081813 |
| C20 | C22 | 1.384650 |
| C20 | H43 | 1.081663 |
| C21 | H44 | 1.077709 |
Solvation input
| CPCM Dielectric | -0.11691879Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.28596283 | Eh |
| Nuclear Repulsion | 2108.26812707 | Eh |
| Electronic Energy | -3469.55408989 | Eh |
| One Electron Energy | -6024.87087855 | Eh |
| Two Electron Energy | 2555.31678865 | Eh |
| Potential Energy | -2717.74113360 | Eh |
| Kinetic Energy | 1356.45517077 | Eh |
| Virial Ratio | 2.00356134 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.42551 | 39.90256 | -3.52295 |
| y | 10.85904 | -12.51070 | -1.65166 |
| z | 0.45909 | 0.62810 | 1.08719 |
| μ [Debye] | 10.26871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28596283 | Eh |
| Dispersion correction | -0.0299535 | Eh |
| Final Single Point Energy | -1361.31591632 | Eh |
| CPCM Dielectric | -0.11691879 | Eh |
| Nuclear Repulsion | 2108.26812707 | Eh |
Report data
This HTML file
