GENERAL INFO
| Title: | metconazole_trans_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207709 |
| 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 | 1.734002 |
| O2 | C6 | 1.414380 |
| O2 | H38 | 0.969373 |
| N3 | C11 | 1.451296 |
| N3 | N4 | 1.336324 |
| N3 | C16 | 1.333065 |
| N4 | C21 | 1.310580 |
| N5 | C21 | 1.343967 |
| N5 | C16 | 1.313174 |
| C6 | C7 | 1.581651 |
| C6 | C8 | 1.547878 |
| C6 | C11 | 1.535113 |
| C7 | C9 | 1.554156 |
| C7 | C14 | 1.531155 |
| C7 | C13 | 1.530109 |
| C8 | C12 | 1.537864 |
| C8 | C10 | 1.527538 |
| C8 | H23 | 1.094454 |
| C9 | C10 | 1.524379 |
| C9 | H25 | 1.093984 |
| C9 | H24 | 1.091843 |
| C10 | H27 | 1.091279 |
| C10 | H26 | 1.090961 |
| C11 | H28 | 1.093116 |
| C11 | H29 | 1.087539 |
| C12 | C15 | 1.502686 |
| C12 | H31 | 1.092893 |
| C12 | H30 | 1.091786 |
| C13 | H33 | 1.091967 |
| C13 | H34 | 1.091892 |
| C13 | H32 | 1.089880 |
| C14 | H35 | 1.092089 |
| C14 | H37 | 1.091127 |
| C14 | H36 | 1.090734 |
| C15 | C17 | 1.393482 |
| C15 | C18 | 1.391296 |
| C16 | H39 | 1.078956 |
| C17 | C19 | 1.385737 |
| C17 | H40 | 1.083836 |
| C18 | C20 | 1.387886 |
| C18 | H41 | 1.083587 |
| C19 | C22 | 1.386667 |
| C19 | H42 | 1.081827 |
| C20 | C22 | 1.384563 |
| C20 | H43 | 1.081816 |
| C21 | H44 | 1.078775 |
Solvation input
| CPCM Dielectric | -0.02594539Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.84938209 | Eh |
| Nuclear Repulsion | 1957.25433424 | Eh |
| Electronic Energy | -3318.10371633 | Eh |
| One Electron Energy | -5746.46229525 | Eh |
| Two Electron Energy | 2428.35857892 | Eh |
| Potential Energy | -2716.97471245 | Eh |
| Kinetic Energy | 1356.12533036 | Eh |
| Virial Ratio | 2.00348349 | |
| Dispersion correction | -0.025537080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.56932 | 25.81998 | 0.25066 |
| y | -11.06856 | 11.00329 | -0.06528 |
| z | -8.66913 | 7.43860 | -1.23053 |
| μ [Debye] | 3.19630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84938209 | Eh |
| Final Single Point Energy | -1360.87491917 | |
| CPCM Dielectric | -0.02594539 | Eh |
| Nuclear Repulsion | 1957.25433424 | Eh |
| Dispersion correction | -0.025537080 | Eh |
Report data
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