GENERAL INFO
| Title: | metconazole_trans_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207705 |
| 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 | 1.735323 |
| O2 | C6 | 1.403207 |
| O2 | H38 | 0.970022 |
| N3 | C11 | 1.451658 |
| N3 | N4 | 1.334607 |
| N3 | C16 | 1.331724 |
| N4 | C21 | 1.310820 |
| N5 | C21 | 1.343299 |
| N5 | C16 | 1.314216 |
| C6 | C7 | 1.566663 |
| C6 | C8 | 1.546662 |
| C6 | C11 | 1.541727 |
| C7 | C9 | 1.536260 |
| C7 | C13 | 1.533701 |
| C7 | C14 | 1.525937 |
| C8 | C10 | 1.535809 |
| C8 | C12 | 1.531556 |
| C8 | H23 | 1.093367 |
| C9 | C10 | 1.539221 |
| C9 | H25 | 1.093370 |
| C9 | H24 | 1.091732 |
| C10 | H26 | 1.092971 |
| C10 | H27 | 1.090651 |
| C11 | H28 | 1.089779 |
| C11 | H29 | 1.089595 |
| C12 | C15 | 1.505196 |
| C12 | H30 | 1.095170 |
| C12 | H31 | 1.093377 |
| C13 | H33 | 1.092019 |
| C13 | H32 | 1.090648 |
| C13 | H34 | 1.090426 |
| C14 | H36 | 1.092627 |
| C14 | H35 | 1.091884 |
| C14 | H37 | 1.089817 |
| C15 | C17 | 1.393651 |
| C15 | C18 | 1.390469 |
| C16 | H39 | 1.078938 |
| C17 | C19 | 1.384369 |
| C17 | H40 | 1.083160 |
| C18 | C20 | 1.388933 |
| C18 | H41 | 1.084035 |
| C19 | C22 | 1.387594 |
| C19 | H42 | 1.081875 |
| C20 | C22 | 1.382988 |
| C20 | H43 | 1.081828 |
| C21 | H44 | 1.078820 |
Solvation input
| CPCM Dielectric | -0.02675987Eh |
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 | -1360.84838872 | Eh |
| Nuclear Repulsion | 2019.61486408 | Eh |
| Electronic Energy | -3380.46325280 | Eh |
| One Electron Energy | -5871.86406298 | Eh |
| Two Electron Energy | 2491.40081018 | Eh |
| Potential Energy | -2716.97981912 | Eh |
| Kinetic Energy | 1356.13143039 | Eh |
| Virial Ratio | 2.00347825 | |
| Dispersion correction | -0.026106339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.98577 | 36.06933 | -1.91644 |
| y | 1.06395 | 0.13724 | 1.20119 |
| z | -5.04737 | 3.76662 | -1.28076 |
| μ [Debye] | 6.60669 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84838872 | Eh |
| Final Single Point Energy | -1360.87449506 | |
| CPCM Dielectric | -0.02675987 | Eh |
| Nuclear Repulsion | 2019.61486408 | Eh |
| Dispersion correction | -0.026106339 | Eh |
Report data
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