GENERAL INFO
| Title: | metconazole_trans_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207677 |
| 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 | 1.734294 |
| O2 | C6 | 1.416792 |
| O2 | H38 | 0.962785 |
| N3 | C11 | 1.447695 |
| N3 | N4 | 1.336359 |
| N3 | C16 | 1.333070 |
| N4 | C21 | 1.307951 |
| N5 | C21 | 1.344956 |
| N5 | C16 | 1.312046 |
| C6 | C8 | 1.560469 |
| C6 | C7 | 1.553215 |
| C6 | C11 | 1.538546 |
| C7 | C9 | 1.532685 |
| C7 | C14 | 1.531675 |
| C7 | C13 | 1.525729 |
| C8 | C10 | 1.546780 |
| C8 | C12 | 1.535204 |
| C8 | H23 | 1.095236 |
| C9 | C10 | 1.527255 |
| C9 | H24 | 1.092157 |
| C9 | H25 | 1.091966 |
| C10 | H26 | 1.092804 |
| C10 | H27 | 1.089879 |
| C11 | H29 | 1.090965 |
| C11 | H28 | 1.087231 |
| C12 | C15 | 1.503323 |
| C12 | H30 | 1.092019 |
| C12 | H31 | 1.090075 |
| C13 | H34 | 1.092510 |
| C13 | H33 | 1.091958 |
| C13 | H32 | 1.088867 |
| C14 | H35 | 1.091665 |
| C14 | H36 | 1.091416 |
| C14 | H37 | 1.089954 |
| C15 | C17 | 1.394420 |
| C15 | C18 | 1.390919 |
| C16 | H39 | 1.077885 |
| C17 | C19 | 1.385194 |
| C17 | H40 | 1.083797 |
| C18 | C20 | 1.388760 |
| C18 | H41 | 1.083058 |
| C19 | C22 | 1.386911 |
| C19 | H42 | 1.081517 |
| C20 | C22 | 1.384299 |
| C20 | H43 | 1.081501 |
| C21 | H44 | 1.078656 |
Solvation input
| CPCM Dielectric | -0.02934278Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -1360.83995796 | Eh |
| Nuclear Repulsion | 1974.35581879 | Eh |
| Electronic Energy | -3335.19577675 | Eh |
| One Electron Energy | -5780.69699851 | Eh |
| Two Electron Energy | 2445.50122177 | Eh |
| Potential Energy | -2717.00221735 | Eh |
| Kinetic Energy | 1356.16225939 | Eh |
| Virial Ratio | 2.00344922 | |
| Dispersion correction | -0.025285725 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.69978 | 34.12736 | -1.57242 |
| y | -3.72552 | 4.36984 | 0.64432 |
| z | -8.53539 | 7.67589 | -0.85950 |
| μ [Debye] | 4.84036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83995796 | Eh |
| Final Single Point Energy | -1360.86524368 | |
| CPCM Dielectric | -0.02934278 | Eh |
| Nuclear Repulsion | 1974.35581879 | Eh |
| Dispersion correction | -0.025285725 | Eh |
Report data
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