GENERAL INFO
| Title: | metconazole_trans_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207667 |
| 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 | 1.735292 |
| O2 | C6 | 1.410020 |
| O2 | H38 | 0.964647 |
| N3 | C11 | 1.448919 |
| N3 | N4 | 1.337392 |
| N3 | C16 | 1.332360 |
| N4 | C21 | 1.308641 |
| N5 | C21 | 1.343437 |
| N5 | C16 | 1.313303 |
| C6 | C7 | 1.568319 |
| C6 | C8 | 1.540560 |
| C6 | C11 | 1.538986 |
| C7 | C9 | 1.541314 |
| C7 | C13 | 1.532648 |
| C7 | C14 | 1.528673 |
| C8 | C12 | 1.530599 |
| C8 | C10 | 1.530381 |
| C8 | H23 | 1.094780 |
| C9 | C10 | 1.540721 |
| C9 | H25 | 1.092139 |
| C9 | H24 | 1.091027 |
| C10 | H26 | 1.093153 |
| C10 | H27 | 1.089797 |
| C11 | H29 | 1.090838 |
| C11 | H28 | 1.088725 |
| C12 | C15 | 1.505062 |
| C12 | H31 | 1.093384 |
| C12 | H30 | 1.090149 |
| C13 | H32 | 1.091150 |
| C13 | H33 | 1.090739 |
| C13 | H34 | 1.089800 |
| C14 | H36 | 1.093367 |
| C14 | H37 | 1.091328 |
| C14 | H35 | 1.089908 |
| C15 | C18 | 1.393401 |
| C15 | C17 | 1.391844 |
| C16 | H39 | 1.076214 |
| C17 | C19 | 1.387824 |
| C17 | H40 | 1.083060 |
| C18 | C20 | 1.386450 |
| C18 | H41 | 1.083348 |
| C19 | C22 | 1.384676 |
| C19 | H42 | 1.081391 |
| C20 | C22 | 1.386155 |
| C20 | H43 | 1.081418 |
| C21 | H44 | 1.078441 |
Solvation input
| CPCM Dielectric | -0.03324824Eh |
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 | -1360.83986352 | Eh |
| Nuclear Repulsion | 1981.06598408 | Eh |
| Electronic Energy | -3341.90584761 | Eh |
| One Electron Energy | -5794.45960513 | Eh |
| Two Electron Energy | 2452.55375752 | Eh |
| Potential Energy | -2716.98698778 | Eh |
| Kinetic Energy | 1356.14712425 | Eh |
| Virial Ratio | 2.00346035 | |
| Dispersion correction | -0.025464947 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.96266 | 34.00516 | -2.95750 |
| y | -5.62433 | 5.91426 | 0.28993 |
| z | -5.83137 | 5.40123 | -0.43014 |
| μ [Debye] | 7.63212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83986352 | Eh |
| Final Single Point Energy | -1360.86532847 | |
| CPCM Dielectric | -0.03324824 | Eh |
| Nuclear Repulsion | 1981.06598408 | Eh |
| Dispersion correction | -0.025464947 | Eh |
Report data
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