GENERAL INFO
| Title: | metconazole_trans_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466660 |
| 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 | 1.733788 |
| O2 | C6 | 1.415310 |
| O2 | H38 | 0.963901 |
| N3 | C11 | 1.461899 |
| N3 | N4 | 1.344159 |
| N3 | C16 | 1.312593 |
| N4 | C21 | 1.292654 |
| N5 | C21 | 1.353719 |
| N5 | C16 | 1.327685 |
| N5 | H45 | 1.013803 |
| C6 | C11 | 1.527118 |
| C6 | C7 | 1.562747 |
| C6 | C8 | 1.568587 |
| C7 | C14 | 1.532361 |
| C7 | C9 | 1.532554 |
| C7 | C13 | 1.523708 |
| C8 | C12 | 1.536353 |
| C8 | H23 | 1.094805 |
| C8 | C10 | 1.544636 |
| C9 | C10 | 1.524178 |
| C9 | H25 | 1.091663 |
| C9 | H24 | 1.095187 |
| C10 | H26 | 1.092521 |
| C10 | H27 | 1.090040 |
| C11 | H29 | 1.089447 |
| C11 | H28 | 1.088263 |
| C12 | H30 | 1.092399 |
| C12 | H31 | 1.093314 |
| C12 | C15 | 1.504488 |
| C13 | H33 | 1.089863 |
| C13 | H34 | 1.091802 |
| C13 | H32 | 1.092580 |
| C14 | H37 | 1.091458 |
| C14 | H35 | 1.090479 |
| C14 | H36 | 1.091663 |
| C15 | C17 | 1.391227 |
| C15 | C18 | 1.393598 |
| C16 | H39 | 1.076538 |
| C17 | H40 | 1.083360 |
| C17 | C19 | 1.388405 |
| C18 | C20 | 1.385428 |
| C18 | H41 | 1.084037 |
| C19 | C22 | 1.384421 |
| C19 | H42 | 1.081889 |
| C20 | C22 | 1.386852 |
| C20 | H43 | 1.081929 |
| C21 | H44 | 1.077034 |
Solvation input
| CPCM Dielectric | -0.10860324Eh |
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 | -1361.29994837 | Eh |
| Nuclear Repulsion | 1986.71761577 | Eh |
| Electronic Energy | -3348.01756414 | Eh |
| One Electron Energy | -5784.09369970 | Eh |
| Two Electron Energy | 2436.07613556 | Eh |
| Potential Energy | -2717.72941929 | Eh |
| Kinetic Energy | 1356.42947092 | Eh |
| Virial Ratio | 2.00359066 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.84099 | -33.59601 | 1.24497 |
| y | 6.04103 | -0.24667 | 5.79436 |
| z | 1.26326 | 0.14698 | 1.41024 |
| μ [Debye] | 15.48482 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29994837 | Eh |
| Dispersion correction | -0.0255868 | Eh |
| Final Single Point Energy | -1361.32553517 | Eh |
| CPCM Dielectric | -0.10860324 | Eh |
| Nuclear Repulsion | 1986.71761577 | Eh |
Report data
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