GENERAL INFO
| Title: | metconazole_trans_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207697 |
| 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 | 1.734550 |
| O2 | C6 | 1.416700 |
| O2 | H38 | 0.968744 |
| N3 | C11 | 1.449374 |
| N3 | N4 | 1.336525 |
| N3 | C16 | 1.332840 |
| N4 | C21 | 1.311067 |
| N5 | C21 | 1.344468 |
| N5 | C16 | 1.313837 |
| C6 | C8 | 1.567440 |
| C6 | C7 | 1.565221 |
| C6 | C11 | 1.534922 |
| C7 | C9 | 1.534130 |
| C7 | C14 | 1.532534 |
| C7 | C13 | 1.527159 |
| C8 | C10 | 1.540891 |
| C8 | C12 | 1.533042 |
| C8 | H23 | 1.092018 |
| C9 | C10 | 1.519747 |
| C9 | H24 | 1.093347 |
| C9 | H25 | 1.092310 |
| C10 | H26 | 1.093548 |
| C10 | H27 | 1.091015 |
| C11 | H28 | 1.090314 |
| C11 | H29 | 1.088228 |
| C12 | C15 | 1.506982 |
| C12 | H30 | 1.095320 |
| C12 | H31 | 1.093091 |
| C13 | H32 | 1.092580 |
| C13 | H33 | 1.090855 |
| C13 | H34 | 1.090288 |
| C14 | H36 | 1.092017 |
| C14 | H35 | 1.091044 |
| C14 | H37 | 1.090851 |
| C15 | C18 | 1.393870 |
| C15 | C17 | 1.392164 |
| C16 | H39 | 1.078851 |
| C17 | C19 | 1.387192 |
| C17 | H40 | 1.083577 |
| C18 | C20 | 1.386111 |
| C18 | H41 | 1.082998 |
| C19 | C22 | 1.384320 |
| C19 | H42 | 1.081758 |
| C20 | C22 | 1.386125 |
| C20 | H43 | 1.081791 |
| C21 | H44 | 1.078892 |
Solvation input
| CPCM Dielectric | -0.02522028Eh |
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 | -1360.85022834 | Eh |
| Nuclear Repulsion | 2011.69691333 | Eh |
| Electronic Energy | -3372.54714167 | Eh |
| One Electron Energy | -5855.44475091 | Eh |
| Two Electron Energy | 2482.89760923 | Eh |
| Potential Energy | -2716.96608974 | Eh |
| Kinetic Energy | 1356.11586140 | Eh |
| Virial Ratio | 2.00349112 | |
| Dispersion correction | -0.026413323 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.73467 | 36.74436 | -0.99031 |
| y | 1.35225 | 0.01039 | 1.36264 |
| z | -6.74704 | 5.60801 | -1.13903 |
| μ [Debye] | 5.16860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85022834 | Eh |
| Final Single Point Energy | -1360.87664166 | |
| CPCM Dielectric | -0.02522028 | Eh |
| Nuclear Repulsion | 2011.69691333 | Eh |
| Dispersion correction | -0.026413323 | Eh |
Report data
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