GENERAL INFO
| Title: | metconazole_trans_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436222 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734720 |
| O2 | C6 | 1.409524 |
| O2 | H38 | 0.963357 |
| N3 | C11 | 1.449219 |
| N3 | N4 | 1.336800 |
| N3 | C16 | 1.332596 |
| N4 | C21 | 1.308335 |
| N5 | C16 | 1.313179 |
| N5 | C21 | 1.344743 |
| C6 | C8 | 1.543141 |
| C6 | C7 | 1.568837 |
| C6 | C11 | 1.532996 |
| C7 | C9 | 1.543169 |
| C7 | C13 | 1.533435 |
| C7 | C14 | 1.526897 |
| C8 | C12 | 1.529361 |
| C8 | C10 | 1.526758 |
| C8 | H23 | 1.097546 |
| C9 | H25 | 1.091992 |
| C9 | C10 | 1.542412 |
| C9 | H24 | 1.091119 |
| C10 | H27 | 1.089671 |
| C10 | H26 | 1.093474 |
| C11 | H28 | 1.087921 |
| C11 | H29 | 1.089755 |
| C12 | H31 | 1.093362 |
| C12 | C15 | 1.503285 |
| C12 | H30 | 1.089579 |
| C13 | H34 | 1.091084 |
| C13 | H33 | 1.091086 |
| C13 | H32 | 1.091786 |
| C14 | H35 | 1.092421 |
| C14 | H37 | 1.090377 |
| C14 | H36 | 1.091796 |
| C15 | C18 | 1.392154 |
| C15 | C17 | 1.393024 |
| C16 | H39 | 1.076507 |
| C17 | H40 | 1.083578 |
| C17 | C19 | 1.386741 |
| C18 | C20 | 1.387554 |
| C18 | H41 | 1.083301 |
| C19 | C22 | 1.386026 |
| C19 | H42 | 1.081564 |
| C20 | C22 | 1.385173 |
| C20 | H43 | 1.081511 |
| C21 | H44 | 1.078801 |
Solvation input
| CPCM Dielectric | -0.02972267Eh |
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 | -1360.84060176 | Eh |
| Nuclear Repulsion | 1982.54757783 | Eh |
| Electronic Energy | -3343.38817959 | Eh |
| One Electron Energy | -5797.15498726 | Eh |
| Two Electron Energy | 2453.76680767 | Eh |
| Potential Energy | -2716.99221823 | Eh |
| Kinetic Energy | 1356.15161647 | Eh |
| Virial Ratio | 2.00345757 | |
| Dispersion correction | -0.025478665 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.08081 | 33.89170 | -2.18911 |
| y | -4.72799 | 5.86585 | 1.13786 |
| z | -4.42524 | 4.64198 | 0.21674 |
| μ [Debye] | 6.29519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84060176 | Eh |
| Final Single Point Energy | -1360.86608042 | |
| CPCM Dielectric | -0.02972267 | Eh |
| Nuclear Repulsion | 1982.54757783 | Eh |
| Dispersion correction | -0.025478665 | Eh |
Report data
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