GENERAL INFO
| Title: | metconazole_cis_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465572 |
| 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 | 1.734371 |
| O2 | H38 | 0.963947 |
| O2 | C6 | 1.411913 |
| N3 | C16 | 1.313314 |
| N3 | N4 | 1.343381 |
| N3 | C11 | 1.457047 |
| N4 | C21 | 1.293753 |
| N5 | H45 | 1.013861 |
| N5 | C21 | 1.354639 |
| N5 | C16 | 1.326932 |
| C6 | C7 | 1.559445 |
| C6 | C11 | 1.527349 |
| C6 | C8 | 1.552300 |
| C7 | C9 | 1.537436 |
| C7 | C13 | 1.531397 |
| C7 | C14 | 1.525412 |
| C8 | C10 | 1.544330 |
| C8 | H23 | 1.094526 |
| C8 | C12 | 1.530990 |
| C9 | C10 | 1.532433 |
| C9 | H24 | 1.091542 |
| C9 | H25 | 1.095238 |
| C10 | H27 | 1.090199 |
| C10 | H26 | 1.091230 |
| C11 | H28 | 1.086076 |
| C11 | H29 | 1.090511 |
| C12 | H30 | 1.091838 |
| C12 | H31 | 1.093786 |
| C12 | C15 | 1.503614 |
| C13 | H33 | 1.091339 |
| C13 | H34 | 1.091550 |
| C13 | H32 | 1.091004 |
| C14 | H36 | 1.090172 |
| C14 | H37 | 1.090526 |
| C14 | H35 | 1.092245 |
| C15 | C17 | 1.393660 |
| C15 | C18 | 1.391391 |
| C16 | H39 | 1.076615 |
| C17 | H40 | 1.083988 |
| C17 | C19 | 1.385686 |
| C18 | C20 | 1.388103 |
| C18 | H41 | 1.083393 |
| C19 | C22 | 1.386658 |
| C19 | H42 | 1.081935 |
| C20 | C22 | 1.384499 |
| C20 | H43 | 1.081924 |
| C21 | H44 | 1.077070 |
Solvation input
| CPCM Dielectric | -0.10534484Eh |
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 | -1361.30640571 | Eh |
| Nuclear Repulsion | 1968.06682867 | Eh |
| Electronic Energy | -3329.37323438 | Eh |
| One Electron Energy | -5748.05624414 | Eh |
| Two Electron Energy | 2418.68300975 | Eh |
| Potential Energy | -2717.75270122 | Eh |
| Kinetic Energy | 1356.44629550 | Eh |
| Virial Ratio | 2.00358297 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.76736 | -26.31811 | 4.44925 |
| y | 14.43056 | -7.08813 | 7.34243 |
| z | -3.50239 | 0.20373 | -3.29866 |
| μ [Debye] | 23.37739 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.30640571 | Eh |
| Dispersion correction | -0.02559093 | Eh |
| Final Single Point Energy | -1361.33199664 | Eh |
| CPCM Dielectric | -0.10534484 | Eh |
| Nuclear Repulsion | 1968.06682867 | Eh |
Report data
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