GENERAL INFO
| Title: | metconazole_trans_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207665 |
| 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 | 1.734481 |
| O2 | C6 | 1.409670 |
| O2 | H38 | 0.964494 |
| N3 | C11 | 1.448895 |
| N3 | N4 | 1.336535 |
| N3 | C16 | 1.332895 |
| N4 | C21 | 1.308320 |
| N5 | C21 | 1.345003 |
| N5 | C16 | 1.313334 |
| C6 | C7 | 1.566622 |
| C6 | C11 | 1.539885 |
| C6 | C8 | 1.538877 |
| C7 | C9 | 1.541215 |
| C7 | C13 | 1.532858 |
| C7 | C14 | 1.528083 |
| C8 | C10 | 1.530218 |
| C8 | C12 | 1.530156 |
| C8 | H23 | 1.094913 |
| C9 | C10 | 1.541662 |
| C9 | H25 | 1.092242 |
| C9 | H24 | 1.091020 |
| C10 | H26 | 1.093225 |
| C10 | H27 | 1.089763 |
| C11 | H29 | 1.090781 |
| C11 | H28 | 1.088479 |
| C12 | C15 | 1.503429 |
| C12 | H31 | 1.093276 |
| C12 | H30 | 1.089631 |
| C13 | H32 | 1.091272 |
| C13 | H33 | 1.091011 |
| C13 | H34 | 1.089962 |
| C14 | H35 | 1.093670 |
| C14 | H36 | 1.091579 |
| C14 | H37 | 1.090203 |
| C15 | C17 | 1.393333 |
| C15 | C18 | 1.391787 |
| C16 | H39 | 1.076614 |
| C17 | C19 | 1.386424 |
| C17 | H40 | 1.083612 |
| C18 | C20 | 1.387770 |
| C18 | H41 | 1.083295 |
| C19 | C22 | 1.386361 |
| C19 | H42 | 1.081584 |
| C20 | C22 | 1.384958 |
| C20 | H43 | 1.081509 |
| C21 | H44 | 1.078725 |
Solvation input
| CPCM Dielectric | -0.03320289Eh |
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 | -1360.83973575 | Eh |
| Nuclear Repulsion | 1982.44008758 | Eh |
| Electronic Energy | -3343.27982333 | Eh |
| One Electron Energy | -5797.22484987 | Eh |
| Two Electron Energy | 2453.94502654 | Eh |
| Potential Energy | -2716.98756369 | Eh |
| Kinetic Energy | 1356.14782794 | Eh |
| Virial Ratio | 2.00345973 | |
| Dispersion correction | -0.025518618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.01069 | 34.02521 | -2.98548 |
| y | -5.63223 | 5.90655 | 0.27432 |
| z | -4.90880 | 4.64921 | -0.25959 |
| μ [Debye] | 7.64896 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83973575 | Eh |
| Final Single Point Energy | -1360.86525437 | |
| CPCM Dielectric | -0.03320289 | Eh |
| Nuclear Repulsion | 1982.44008758 | Eh |
| Dispersion correction | -0.025518618 | Eh |
Report data
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