GENERAL INFO
| Title: | metconazole_trans_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207669 |
| 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 | 1.734675 |
| O2 | C6 | 1.409940 |
| O2 | H38 | 0.963804 |
| N3 | C11 | 1.451169 |
| N3 | N4 | 1.336002 |
| N3 | C16 | 1.334018 |
| N4 | C21 | 1.307424 |
| N5 | C21 | 1.344625 |
| N5 | C16 | 1.312269 |
| C6 | C7 | 1.558639 |
| C6 | C11 | 1.546845 |
| C6 | C8 | 1.542443 |
| C7 | C9 | 1.539227 |
| C7 | C13 | 1.535036 |
| C7 | C14 | 1.524888 |
| C8 | C10 | 1.533618 |
| C8 | C12 | 1.530544 |
| C8 | H23 | 1.093241 |
| C9 | C10 | 1.542248 |
| C9 | H25 | 1.092371 |
| C9 | H24 | 1.090930 |
| C10 | H26 | 1.092845 |
| C10 | H27 | 1.089753 |
| C11 | H28 | 1.089257 |
| C11 | H29 | 1.088594 |
| C12 | C15 | 1.503024 |
| C12 | H31 | 1.093550 |
| C12 | H30 | 1.092328 |
| C13 | H34 | 1.091363 |
| C13 | H33 | 1.091363 |
| C13 | H32 | 1.089743 |
| C14 | H36 | 1.094008 |
| C14 | H37 | 1.091877 |
| C14 | H35 | 1.087735 |
| C15 | C17 | 1.393433 |
| C15 | C18 | 1.391432 |
| C16 | H39 | 1.077270 |
| C17 | C19 | 1.386015 |
| C17 | H40 | 1.083555 |
| C18 | C20 | 1.388036 |
| C18 | H41 | 1.083060 |
| C19 | C22 | 1.386268 |
| C19 | H42 | 1.081431 |
| C20 | C22 | 1.384782 |
| C20 | H43 | 1.081458 |
| C21 | H44 | 1.078484 |
Solvation input
| CPCM Dielectric | -0.03020227Eh |
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 | -1360.83778663 | Eh |
| Nuclear Repulsion | 1946.37594391 | Eh |
| Electronic Energy | -3307.21373054 | Eh |
| One Electron Energy | -5724.45455841 | Eh |
| Two Electron Energy | 2417.24082788 | Eh |
| Potential Energy | -2716.99251586 | Eh |
| Kinetic Energy | 1356.15472923 | Eh |
| Virial Ratio | 2.00345319 | |
| Dispersion correction | -0.024943951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.46908 | 27.07750 | -0.39158 |
| y | -10.84135 | 11.46326 | 0.62190 |
| z | -3.68565 | 3.46013 | -0.22553 |
| μ [Debye] | 1.95398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83778663 | Eh |
| Final Single Point Energy | -1360.86273058 | |
| CPCM Dielectric | -0.03020227 | Eh |
| Nuclear Repulsion | 1946.37594391 | Eh |
| Dispersion correction | -0.024943951 | Eh |
Report data
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