GENERAL INFO
| Title: | metconazole_trans_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465589 |
| 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 | 1.734148 |
| O2 | C6 | 1.413791 |
| O2 | H38 | 0.964536 |
| N3 | C16 | 1.323287 |
| N3 | C11 | 1.462061 |
| N3 | N4 | 1.335336 |
| N4 | C21 | 1.319586 |
| N4 | H41 | 1.021664 |
| N5 | C21 | 1.322343 |
| N5 | C16 | 1.323540 |
| C6 | C7 | 1.562833 |
| C6 | C11 | 1.533383 |
| C6 | C8 | 1.546937 |
| C7 | C13 | 1.534274 |
| C7 | C9 | 1.542585 |
| C7 | C14 | 1.525870 |
| C8 | C12 | 1.529393 |
| C8 | H23 | 1.095939 |
| C8 | C10 | 1.528116 |
| C9 | H25 | 1.092171 |
| C9 | H24 | 1.090911 |
| C9 | C10 | 1.541395 |
| C10 | H26 | 1.092805 |
| C10 | H27 | 1.089594 |
| C11 | H29 | 1.088211 |
| C11 | H28 | 1.090262 |
| C12 | H31 | 1.093781 |
| C12 | H30 | 1.092875 |
| C12 | C15 | 1.503747 |
| C13 | H33 | 1.092603 |
| C13 | H34 | 1.091168 |
| C13 | H32 | 1.090810 |
| C14 | H35 | 1.090014 |
| C14 | H37 | 1.092024 |
| C14 | H36 | 1.092342 |
| C15 | C18 | 1.393107 |
| C15 | C17 | 1.391577 |
| C16 | H39 | 1.078836 |
| C17 | H40 | 1.083483 |
| C17 | C19 | 1.387550 |
| C18 | C20 | 1.386309 |
| C18 | H45 | 1.083835 |
| C19 | H42 | 1.081862 |
| C19 | C22 | 1.385112 |
| C20 | C22 | 1.386244 |
| C20 | H43 | 1.081921 |
| C21 | H44 | 1.078164 |
Solvation input
| CPCM Dielectric | -0.10367803Eh |
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 | -1361.29335882 | Eh |
| Nuclear Repulsion | 1969.62812512 | Eh |
| Electronic Energy | -3330.92148394 | Eh |
| One Electron Energy | -5749.01888845 | Eh |
| Two Electron Energy | 2418.09740451 | Eh |
| Potential Energy | -2717.72911038 | Eh |
| Kinetic Energy | 1356.43575156 | Eh |
| Virial Ratio | 2.00358116 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.68435 | -25.64258 | 4.04177 |
| y | 10.37717 | -5.45399 | 4.92318 |
| z | 4.54966 | -3.89563 | 0.65403 |
| μ [Debye] | 16.27573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29335882 | Eh |
| Dispersion correction | -0.02560398 | Eh |
| Final Single Point Energy | -1361.3189628 | Eh |
| CPCM Dielectric | -0.10367803 | Eh |
| Nuclear Repulsion | 1969.62812512 | Eh |
Report data
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