GENERAL INFO
| Title: | metconazole_trans_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436217 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734995 |
| O2 | C6 | 1.409876 |
| O2 | H38 | 0.963761 |
| N3 | N4 | 1.336690 |
| N3 | C16 | 1.332938 |
| N3 | C11 | 1.453194 |
| N4 | C21 | 1.307071 |
| N5 | C16 | 1.313053 |
| N5 | C21 | 1.344276 |
| C6 | C7 | 1.564647 |
| C6 | C8 | 1.548034 |
| C6 | C11 | 1.533636 |
| C7 | C9 | 1.542821 |
| C7 | C13 | 1.535016 |
| C7 | C14 | 1.524935 |
| C8 | C12 | 1.529514 |
| C8 | H23 | 1.096216 |
| C8 | C10 | 1.527341 |
| C9 | H25 | 1.092167 |
| C9 | H24 | 1.091386 |
| C9 | C10 | 1.541261 |
| C10 | H26 | 1.093073 |
| C10 | H27 | 1.089843 |
| C11 | H29 | 1.088684 |
| C11 | H28 | 1.090532 |
| C12 | C15 | 1.502810 |
| C12 | H31 | 1.093547 |
| C12 | H30 | 1.092700 |
| C13 | H34 | 1.091043 |
| C13 | H33 | 1.091657 |
| C13 | H32 | 1.092574 |
| C14 | H35 | 1.092050 |
| C14 | H37 | 1.088308 |
| C14 | H36 | 1.092589 |
| C15 | C17 | 1.391713 |
| C15 | C18 | 1.393346 |
| C16 | H39 | 1.075527 |
| C17 | C19 | 1.388097 |
| C17 | H40 | 1.083094 |
| C18 | C20 | 1.386168 |
| C18 | H41 | 1.083547 |
| C19 | C22 | 1.384881 |
| C19 | H42 | 1.081424 |
| C20 | C22 | 1.386137 |
| C20 | H43 | 1.081432 |
| C21 | H44 | 1.078623 |
Solvation input
| CPCM Dielectric | -0.03096362Eh |
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 | -1360.83963023 | Eh |
| Nuclear Repulsion | 1946.70527791 | Eh |
| Electronic Energy | -3307.54490814 | Eh |
| One Electron Energy | -5725.09994251 | Eh |
| Two Electron Energy | 2417.55503437 | Eh |
| Potential Energy | -2716.99051803 | Eh |
| Kinetic Energy | 1356.15088779 | Eh |
| Virial Ratio | 2.00345739 | |
| Dispersion correction | -0.024904746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.46238 | 26.58681 | 0.12443 |
| y | -10.41739 | 11.85370 | 1.43631 |
| z | -4.22329 | 4.44804 | 0.22475 |
| μ [Debye] | 3.70874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83963023 | Eh |
| Final Single Point Energy | -1360.86453498 | |
| CPCM Dielectric | -0.03096362 | Eh |
| Nuclear Repulsion | 1946.70527791 | Eh |
| Dispersion correction | -0.024904746 | Eh |
Report data
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