GENERAL INFO
| Title: | metconazole_trans_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465615 |
| 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 | 1.733997 |
| O2 | H38 | 0.965100 |
| O2 | C6 | 1.428892 |
| N3 | N4 | 1.335361 |
| N3 | C16 | 1.322692 |
| N3 | C11 | 1.463994 |
| N4 | C21 | 1.318722 |
| N4 | H45 | 1.023894 |
| N5 | C21 | 1.322728 |
| N5 | C16 | 1.325303 |
| C6 | C11 | 1.524392 |
| C6 | C7 | 1.579978 |
| C6 | C8 | 1.548369 |
| C7 | C14 | 1.532440 |
| C7 | C9 | 1.551408 |
| C7 | C13 | 1.529313 |
| C8 | C10 | 1.533026 |
| C8 | H23 | 1.093816 |
| C8 | C12 | 1.535092 |
| C9 | H24 | 1.091034 |
| C9 | H25 | 1.092383 |
| C9 | C10 | 1.526257 |
| C10 | H26 | 1.090657 |
| C10 | H27 | 1.093498 |
| C11 | H29 | 1.091500 |
| C11 | H28 | 1.085859 |
| C12 | H31 | 1.090396 |
| C12 | H30 | 1.093845 |
| C12 | C15 | 1.504406 |
| C13 | H33 | 1.091742 |
| C13 | H34 | 1.090112 |
| C13 | H32 | 1.091323 |
| C14 | H36 | 1.090310 |
| C14 | H35 | 1.091210 |
| C14 | H37 | 1.091546 |
| C15 | C18 | 1.391550 |
| C15 | C17 | 1.394729 |
| C16 | H39 | 1.078066 |
| C17 | C19 | 1.385089 |
| C17 | H40 | 1.083265 |
| C18 | C20 | 1.388705 |
| C18 | H41 | 1.083562 |
| C19 | H42 | 1.081601 |
| C19 | C22 | 1.386671 |
| C20 | H43 | 1.081773 |
| C20 | C22 | 1.384186 |
| C21 | H44 | 1.077759 |
Solvation input
| CPCM Dielectric | -0.11251182Eh |
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 | -1361.28481307 | Eh |
| Nuclear Repulsion | 2115.52182443 | Eh |
| Electronic Energy | -3476.80663749 | Eh |
| One Electron Energy | -6039.24684075 | Eh |
| Two Electron Energy | 2562.44020325 | Eh |
| Potential Energy | -2717.72893272 | Eh |
| Kinetic Energy | 1356.44411965 | Eh |
| Virial Ratio | 2.00356866 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.84732 | 37.74483 | -3.10249 |
| y | 13.08055 | -13.73875 | -0.65820 |
| z | 1.59873 | 0.19727 | 1.79600 |
| μ [Debye] | 9.26425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28481307 | Eh |
| Dispersion correction | -0.03025711 | Eh |
| Final Single Point Energy | -1361.31507018 | Eh |
| CPCM Dielectric | -0.11251182 | Eh |
| Nuclear Repulsion | 2115.52182443 | Eh |
Report data
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