GENERAL INFO
| Title: | metconazole_cis_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207760 |
| 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 | 1.734523 |
| O2 | C6 | 1.411543 |
| O2 | H38 | 0.962661 |
| N3 | C11 | 1.446036 |
| N3 | C16 | 1.335727 |
| N3 | N4 | 1.334779 |
| N4 | C21 | 1.309754 |
| N5 | C21 | 1.346610 |
| N5 | C16 | 1.312522 |
| C6 | C7 | 1.558729 |
| C6 | C8 | 1.546400 |
| C6 | C11 | 1.537156 |
| C7 | C9 | 1.536106 |
| C7 | C13 | 1.530873 |
| C7 | C14 | 1.527648 |
| C8 | C10 | 1.542897 |
| C8 | C12 | 1.533260 |
| C8 | H23 | 1.095197 |
| C9 | C10 | 1.530644 |
| C9 | H25 | 1.092718 |
| C9 | H24 | 1.092059 |
| C10 | H26 | 1.091279 |
| C10 | H27 | 1.090745 |
| C11 | H29 | 1.091360 |
| C11 | H28 | 1.087559 |
| C12 | C15 | 1.503422 |
| C12 | H31 | 1.094031 |
| C12 | H30 | 1.090941 |
| C13 | H34 | 1.091723 |
| C13 | H33 | 1.091667 |
| C13 | H32 | 1.090983 |
| C14 | H35 | 1.092669 |
| C14 | H37 | 1.092224 |
| C14 | H36 | 1.089842 |
| C15 | C18 | 1.393899 |
| C15 | C17 | 1.391668 |
| C16 | H39 | 1.078876 |
| C17 | C19 | 1.388133 |
| C17 | H40 | 1.083352 |
| C18 | C20 | 1.385663 |
| C18 | H41 | 1.084023 |
| C19 | C22 | 1.384446 |
| C19 | H42 | 1.081809 |
| C20 | C22 | 1.386629 |
| C20 | H43 | 1.081781 |
| C21 | H44 | 1.079069 |
Solvation input
| CPCM Dielectric | -0.02557785Eh |
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 | -1360.85390108 | Eh |
| Nuclear Repulsion | 1946.50056727 | Eh |
| Electronic Energy | -3307.35446836 | Eh |
| One Electron Energy | -5724.91967948 | Eh |
| Two Electron Energy | 2417.56521112 | Eh |
| Potential Energy | -2716.98267593 | Eh |
| Kinetic Energy | 1356.12877485 | Eh |
| Virial Ratio | 2.00348428 | |
| Dispersion correction | -0.025056296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.61213 | 29.29129 | -0.32084 |
| y | -8.62040 | 8.98677 | 0.36637 |
| z | -1.23394 | 1.44228 | 0.20834 |
| μ [Debye] | 1.34636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85390108 | Eh |
| Final Single Point Energy | -1360.87895738 | |
| CPCM Dielectric | -0.02557785 | Eh |
| Nuclear Repulsion | 1946.50056727 | Eh |
| Dispersion correction | -0.025056296 | Eh |
Report data
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