GENERAL INFO
| Title: | metconazole_trans_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465599 |
| 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 | 1.732698 |
| O2 | H38 | 0.964537 |
| O2 | C6 | 1.428697 |
| N3 | N4 | 1.334993 |
| N3 | C16 | 1.323799 |
| N3 | C11 | 1.464262 |
| N4 | H41 | 1.024237 |
| N4 | C21 | 1.319540 |
| N5 | C21 | 1.322155 |
| N5 | C16 | 1.324138 |
| C6 | C11 | 1.524667 |
| C6 | C8 | 1.548638 |
| C6 | C7 | 1.579959 |
| C7 | C9 | 1.551776 |
| C7 | C14 | 1.532530 |
| C7 | C13 | 1.529496 |
| C8 | C10 | 1.533520 |
| C8 | C12 | 1.535494 |
| C8 | H23 | 1.094130 |
| C9 | C10 | 1.526291 |
| C9 | H24 | 1.091219 |
| C9 | H25 | 1.092467 |
| C10 | H27 | 1.093773 |
| C10 | H26 | 1.090737 |
| C11 | H29 | 1.092091 |
| C11 | H28 | 1.086046 |
| C12 | H30 | 1.094119 |
| C12 | C15 | 1.504951 |
| C12 | H31 | 1.090633 |
| C13 | H33 | 1.091599 |
| C13 | H32 | 1.090395 |
| C13 | H34 | 1.091961 |
| C14 | H35 | 1.091290 |
| C14 | H36 | 1.090431 |
| C14 | H37 | 1.091790 |
| C15 | C17 | 1.391582 |
| C15 | C18 | 1.394741 |
| C16 | H39 | 1.078218 |
| C17 | C19 | 1.388747 |
| C17 | H40 | 1.083838 |
| C18 | H45 | 1.083451 |
| C18 | C20 | 1.385154 |
| C19 | H42 | 1.082001 |
| C19 | C22 | 1.384431 |
| C20 | H43 | 1.081722 |
| C20 | C22 | 1.386821 |
| C21 | H44 | 1.077957 |
Solvation input
| CPCM Dielectric | -0.09913906Eh |
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 | -1361.28856558 | Eh |
| Nuclear Repulsion | 2113.75718069 | Eh |
| Electronic Energy | -3475.04574627 | Eh |
| One Electron Energy | -6035.92769383 | Eh |
| Two Electron Energy | 2560.88194757 | Eh |
| Potential Energy | -2717.72632859 | Eh |
| Kinetic Energy | 1356.43776301 | Eh |
| Virial Ratio | 2.00357613 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.89779 | -37.87145 | 3.02634 |
| y | -13.03017 | 13.70924 | 0.67907 |
| z | 1.64819 | 0.09761 | 1.74580 |
| μ [Debye] | 9.04668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28856558 | Eh |
| Dispersion correction | -0.03019051 | Eh |
| Final Single Point Energy | -1361.31875608 | Eh |
| CPCM Dielectric | -0.09913906 | Eh |
| Nuclear Repulsion | 2113.75718069 | Eh |
Report data
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