GENERAL INFO
| Title: | metconazole_trans_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207700 |
| 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 | 1.734778 |
| O2 | C6 | 1.415944 |
| O2 | H38 | 0.963630 |
| N3 | C11 | 1.447453 |
| N3 | N4 | 1.334918 |
| N3 | C16 | 1.333675 |
| N4 | C21 | 1.308427 |
| N5 | C21 | 1.346068 |
| N5 | C16 | 1.312206 |
| C6 | C7 | 1.558459 |
| C6 | C8 | 1.557277 |
| C6 | C11 | 1.538020 |
| C7 | C9 | 1.532442 |
| C7 | C14 | 1.531625 |
| C7 | C13 | 1.527269 |
| C8 | C10 | 1.546859 |
| C8 | C12 | 1.535026 |
| C8 | H23 | 1.092981 |
| C9 | C10 | 1.526378 |
| C9 | H24 | 1.092577 |
| C9 | H25 | 1.092266 |
| C10 | H26 | 1.092945 |
| C10 | H27 | 1.090094 |
| C11 | H29 | 1.092346 |
| C11 | H28 | 1.087609 |
| C12 | C15 | 1.504094 |
| C12 | H30 | 1.092645 |
| C12 | H31 | 1.090587 |
| C13 | H33 | 1.093005 |
| C13 | H34 | 1.092286 |
| C13 | H32 | 1.091770 |
| C14 | H36 | 1.091760 |
| C14 | H37 | 1.091611 |
| C14 | H35 | 1.089942 |
| C15 | C17 | 1.394485 |
| C15 | C18 | 1.390990 |
| C16 | H39 | 1.078283 |
| C17 | C19 | 1.385019 |
| C17 | H40 | 1.083868 |
| C18 | C20 | 1.388848 |
| C18 | H41 | 1.083321 |
| C19 | C22 | 1.386851 |
| C19 | H42 | 1.081733 |
| C20 | C22 | 1.384027 |
| C20 | H43 | 1.081730 |
| C21 | H44 | 1.079211 |
Solvation input
| CPCM Dielectric | -0.02945720Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1360.84958560 | Eh |
| Nuclear Repulsion | 1973.27633353 | Eh |
| Electronic Energy | -3334.12591913 | Eh |
| One Electron Energy | -5778.98681517 | Eh |
| Two Electron Energy | 2444.86089604 | Eh |
| Potential Energy | -2716.98631269 | Eh |
| Kinetic Energy | 1356.13672709 | Eh |
| Virial Ratio | 2.00347521 | |
| Dispersion correction | -0.025146989 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.37124 | 34.49321 | -2.87803 |
| y | -3.79289 | 4.34356 | 0.55067 |
| z | -8.82241 | 7.71964 | -1.10277 |
| μ [Debye] | 7.95806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.8495856 | Eh |
| Final Single Point Energy | -1360.87473258 | |
| CPCM Dielectric | -0.0294572 | Eh |
| Nuclear Repulsion | 1973.27633353 | Eh |
| Dispersion correction | -0.025146989 | Eh |
Report data
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