GENERAL INFO
| Title: | metconazole_trans_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465631 |
| 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 | 1.733915 |
| O2 | C6 | 1.415276 |
| O2 | H38 | 0.964723 |
| N3 | C11 | 1.462657 |
| N3 | N4 | 1.344567 |
| N3 | C16 | 1.312973 |
| N4 | C21 | 1.292987 |
| N5 | C16 | 1.327802 |
| N5 | H45 | 1.014009 |
| N5 | C21 | 1.353530 |
| C6 | C8 | 1.568855 |
| C6 | C11 | 1.526294 |
| C6 | C7 | 1.562542 |
| C7 | C14 | 1.532262 |
| C7 | C9 | 1.532726 |
| C7 | C13 | 1.523588 |
| C8 | C10 | 1.544441 |
| C8 | C12 | 1.536538 |
| C8 | H23 | 1.094768 |
| C9 | C10 | 1.523950 |
| C9 | H25 | 1.091621 |
| C9 | H24 | 1.095213 |
| C10 | H26 | 1.092491 |
| C10 | H27 | 1.089987 |
| C11 | H29 | 1.089653 |
| C11 | H28 | 1.088419 |
| C12 | H30 | 1.092487 |
| C12 | H31 | 1.093314 |
| C12 | C15 | 1.504443 |
| C13 | H34 | 1.089923 |
| C13 | H32 | 1.091878 |
| C13 | H33 | 1.092617 |
| C14 | H37 | 1.091437 |
| C14 | H35 | 1.090518 |
| C14 | H36 | 1.091665 |
| C15 | C17 | 1.391167 |
| C15 | C18 | 1.393661 |
| C16 | H39 | 1.076293 |
| C17 | H40 | 1.083324 |
| C17 | C19 | 1.388530 |
| C18 | C20 | 1.385258 |
| C18 | H41 | 1.084031 |
| C19 | C22 | 1.384336 |
| C19 | H42 | 1.081830 |
| C20 | C22 | 1.386751 |
| C20 | H43 | 1.081861 |
| C21 | H44 | 1.076971 |
Solvation input
| CPCM Dielectric | -0.10852298Eh |
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 | -1361.29996855 | Eh |
| Nuclear Repulsion | 1987.85568363 | Eh |
| Electronic Energy | -3349.15565218 | Eh |
| One Electron Energy | -5786.33193763 | Eh |
| Two Electron Energy | 2437.17628545 | Eh |
| Potential Energy | -2717.72591991 | Eh |
| Kinetic Energy | 1356.42595137 | Eh |
| Virial Ratio | 2.00359328 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.10105 | -33.87191 | 1.22914 |
| y | 5.88663 | -0.18070 | 5.70593 |
| z | 1.16666 | 0.24170 | 1.40836 |
| μ [Debye] | 15.26178 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29996855 | Eh |
| Dispersion correction | -0.0256076 | Eh |
| Final Single Point Energy | -1361.32557615 | Eh |
| CPCM Dielectric | -0.10852298 | Eh |
| Nuclear Repulsion | 1987.85568363 | Eh |
Report data
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