GENERAL INFO
| Title: | metconazole_trans_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465587 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.732058 |
| O2 | H38 | 0.965983 |
| O2 | C6 | 1.427957 |
| N3 | C16 | 1.323732 |
| N3 | N4 | 1.335017 |
| N3 | C11 | 1.462156 |
| N4 | H41 | 1.024036 |
| N4 | C21 | 1.319578 |
| N5 | C16 | 1.323905 |
| N5 | C21 | 1.321915 |
| C6 | C11 | 1.531405 |
| C6 | C8 | 1.545185 |
| C6 | C7 | 1.581268 |
| C7 | C9 | 1.550032 |
| C7 | C14 | 1.531996 |
| C7 | C13 | 1.530928 |
| C8 | C10 | 1.531290 |
| C8 | C12 | 1.535170 |
| C8 | H23 | 1.094044 |
| C9 | C10 | 1.524354 |
| C9 | H24 | 1.091439 |
| C9 | H25 | 1.092847 |
| C10 | H27 | 1.091393 |
| C10 | H26 | 1.091108 |
| C11 | H29 | 1.092450 |
| C11 | H28 | 1.086931 |
| C12 | H31 | 1.090787 |
| C12 | H30 | 1.094102 |
| C12 | C15 | 1.506085 |
| C13 | H33 | 1.090873 |
| C13 | H32 | 1.091216 |
| C13 | H34 | 1.094430 |
| C14 | H37 | 1.091477 |
| C14 | H35 | 1.090502 |
| C14 | H36 | 1.092054 |
| C15 | C18 | 1.391700 |
| C15 | C17 | 1.395140 |
| C16 | H39 | 1.078626 |
| C17 | H40 | 1.083785 |
| C17 | C19 | 1.385090 |
| C18 | H45 | 1.083776 |
| C18 | C20 | 1.388844 |
| C19 | C22 | 1.386860 |
| C19 | H42 | 1.082133 |
| C20 | C22 | 1.384311 |
| C20 | H43 | 1.082059 |
| C21 | H44 | 1.078244 |
Solvation input
| CPCM Dielectric | -0.10186521Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1361.28938129 | Eh |
| Nuclear Repulsion | 2112.53666549 | Eh |
| Electronic Energy | -3473.82604678 | Eh |
| One Electron Energy | -6033.53942711 | Eh |
| Two Electron Energy | 2559.71338033 | Eh |
| Potential Energy | -2717.72089859 | Eh |
| Kinetic Energy | 1356.43151731 | Eh |
| Virial Ratio | 2.00358136 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.30750 | -37.98036 | 3.32714 |
| y | -12.42204 | 14.15758 | 1.73553 |
| z | 2.98983 | -2.09851 | 0.89132 |
| μ [Debye] | 9.80369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28938129 | Eh |
| Dispersion correction | -0.03011695 | Eh |
| Final Single Point Energy | -1361.31949824 | Eh |
| CPCM Dielectric | -0.10186521 | Eh |
| Nuclear Repulsion | 2112.53666549 | Eh |
Report data
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