GENERAL INFO
| Title: | metconazole_trans_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465643 |
| 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 | 1.735117 |
| O2 | H38 | 0.964487 |
| O2 | C6 | 1.417079 |
| N3 | N4 | 1.346549 |
| N3 | C11 | 1.461786 |
| N3 | C16 | 1.313033 |
| N4 | C21 | 1.293638 |
| N5 | C21 | 1.353138 |
| N5 | H45 | 1.014097 |
| N5 | C16 | 1.327479 |
| C6 | C8 | 1.567248 |
| C6 | C11 | 1.525858 |
| C6 | C7 | 1.561900 |
| C7 | C14 | 1.532397 |
| C7 | C9 | 1.532154 |
| C7 | C13 | 1.523412 |
| C8 | H23 | 1.094564 |
| C8 | C12 | 1.535969 |
| C8 | C10 | 1.544909 |
| C9 | H24 | 1.094792 |
| C9 | C10 | 1.523862 |
| C9 | H25 | 1.091456 |
| C10 | H26 | 1.092364 |
| C10 | H27 | 1.089702 |
| C11 | H28 | 1.088208 |
| C11 | H29 | 1.089381 |
| C12 | H31 | 1.092868 |
| C12 | H30 | 1.092027 |
| C12 | C15 | 1.503756 |
| C13 | H33 | 1.092416 |
| C13 | H34 | 1.089652 |
| C13 | H32 | 1.091765 |
| C14 | H35 | 1.090209 |
| C14 | H37 | 1.091316 |
| C14 | H36 | 1.091410 |
| C15 | C17 | 1.391310 |
| C15 | C18 | 1.394008 |
| C16 | H39 | 1.076669 |
| C17 | C19 | 1.388476 |
| C17 | H40 | 1.083138 |
| C18 | C20 | 1.385668 |
| C18 | H41 | 1.084024 |
| C19 | C22 | 1.384547 |
| C19 | H42 | 1.081623 |
| C20 | C22 | 1.387037 |
| C20 | H43 | 1.081665 |
| C21 | H44 | 1.076424 |
Solvation input
| CPCM Dielectric | -0.12371865Eh |
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 | -1361.29613549 | Eh |
| Nuclear Repulsion | 1989.50621882 | Eh |
| Electronic Energy | -3350.80235431 | Eh |
| One Electron Energy | -5789.46874583 | Eh |
| Two Electron Energy | 2438.66639152 | Eh |
| Potential Energy | -2717.72421357 | Eh |
| Kinetic Energy | 1356.42807808 | Eh |
| Virial Ratio | 2.00358888 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.91550 | 33.72846 | -1.18704 |
| y | 6.06125 | -0.58800 | 5.47325 |
| z | 0.20455 | -2.50629 | -2.30174 |
| μ [Debye] | 15.39069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29613549 | Eh |
| Dispersion correction | -0.02566509 | Eh |
| Final Single Point Energy | -1361.32180058 | Eh |
| CPCM Dielectric | -0.12371865 | Eh |
| Nuclear Repulsion | 1989.50621882 | Eh |
Report data
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