GENERAL INFO
| Title: | metconazole_trans_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207666 |
| 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 | 1.734369 |
| O2 | C6 | 1.409785 |
| O2 | H38 | 0.964433 |
| N3 | C11 | 1.448718 |
| N3 | N4 | 1.336746 |
| N3 | C16 | 1.333246 |
| N4 | C21 | 1.308660 |
| N5 | C21 | 1.345042 |
| N5 | C16 | 1.313338 |
| C6 | C7 | 1.566916 |
| C6 | C11 | 1.539638 |
| C6 | C8 | 1.539288 |
| C7 | C9 | 1.541729 |
| C7 | C13 | 1.533008 |
| C7 | C14 | 1.528368 |
| C8 | C12 | 1.530101 |
| C8 | C10 | 1.529690 |
| C8 | H23 | 1.094926 |
| C9 | C10 | 1.541445 |
| C9 | H25 | 1.092101 |
| C9 | H24 | 1.090998 |
| C10 | H26 | 1.093486 |
| C10 | H27 | 1.089850 |
| C11 | H29 | 1.090674 |
| C11 | H28 | 1.088500 |
| C12 | C15 | 1.503524 |
| C12 | H31 | 1.093225 |
| C12 | H30 | 1.089509 |
| C13 | H32 | 1.090982 |
| C13 | H34 | 1.090944 |
| C13 | H33 | 1.089600 |
| C14 | H36 | 1.093538 |
| C14 | H37 | 1.091761 |
| C14 | H35 | 1.090146 |
| C15 | C18 | 1.393186 |
| C15 | C17 | 1.391891 |
| C16 | H39 | 1.076911 |
| C17 | C19 | 1.387819 |
| C17 | H40 | 1.083349 |
| C18 | C20 | 1.386442 |
| C18 | H41 | 1.083638 |
| C19 | C22 | 1.385071 |
| C19 | H42 | 1.081630 |
| C20 | C22 | 1.386363 |
| C20 | H43 | 1.081587 |
| C21 | H44 | 1.078873 |
Solvation input
| CPCM Dielectric | -0.03338771Eh |
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 | -1360.83998960 | Eh |
| Nuclear Repulsion | 1981.96519813 | Eh |
| Electronic Energy | -3342.80518774 | Eh |
| One Electron Energy | -5796.28069384 | Eh |
| Two Electron Energy | 2453.47550610 | Eh |
| Potential Energy | -2716.98415850 | Eh |
| Kinetic Energy | 1356.14416889 | Eh |
| Virial Ratio | 2.00346263 | |
| Dispersion correction | -0.025506048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.91979 | 33.96056 | -2.95923 |
| y | -5.67559 | 5.94020 | 0.26461 |
| z | -5.78951 | 5.37321 | -0.41629 |
| μ [Debye] | 7.62554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.8399896 | Eh |
| Final Single Point Energy | -1360.86549565 | |
| CPCM Dielectric | -0.03338771 | Eh |
| Nuclear Repulsion | 1981.96519813 | Eh |
| Dispersion correction | -0.025506048 | Eh |
Report data
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