GENERAL INFO
| Title: | metconazole_trans_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465622 |
| 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 | 1.733732 |
| O2 | C6 | 1.416996 |
| O2 | H38 | 0.964001 |
| N3 | C16 | 1.313044 |
| N3 | C11 | 1.457755 |
| N3 | N4 | 1.342667 |
| N4 | C21 | 1.293633 |
| N5 | C21 | 1.354625 |
| N5 | H45 | 1.013786 |
| N5 | C16 | 1.326560 |
| C6 | C8 | 1.572335 |
| C6 | C7 | 1.562106 |
| C6 | C11 | 1.527850 |
| C7 | C14 | 1.531880 |
| C7 | C13 | 1.526125 |
| C7 | C9 | 1.536329 |
| C8 | C10 | 1.541605 |
| C8 | H23 | 1.092682 |
| C8 | C12 | 1.535531 |
| C9 | H24 | 1.096006 |
| C9 | H25 | 1.091638 |
| C9 | C10 | 1.520421 |
| C10 | H26 | 1.092643 |
| C10 | H27 | 1.090516 |
| C11 | H28 | 1.088181 |
| C11 | H29 | 1.085748 |
| C12 | H31 | 1.092775 |
| C12 | H30 | 1.095021 |
| C12 | C15 | 1.506772 |
| C13 | H33 | 1.092011 |
| C13 | H32 | 1.089907 |
| C13 | H34 | 1.090400 |
| C14 | H36 | 1.090635 |
| C14 | H35 | 1.091855 |
| C14 | H37 | 1.090500 |
| C15 | C18 | 1.392077 |
| C15 | C17 | 1.393877 |
| C16 | H39 | 1.076799 |
| C17 | C19 | 1.385781 |
| C17 | H40 | 1.083388 |
| C18 | C20 | 1.387622 |
| C18 | H41 | 1.083741 |
| C19 | C22 | 1.386260 |
| C19 | H42 | 1.081976 |
| C20 | H43 | 1.082018 |
| C20 | C22 | 1.384799 |
| C21 | H44 | 1.076990 |
Solvation input
| CPCM Dielectric | -0.10110979Eh |
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 | -1361.30059494 | Eh |
| Nuclear Repulsion | 2032.66094352 | Eh |
| Electronic Energy | -3393.96153846 | Eh |
| One Electron Energy | -5876.45333383 | Eh |
| Two Electron Energy | 2482.49179537 | Eh |
| Potential Energy | -2717.74762662 | Eh |
| Kinetic Energy | 1356.44703168 | Eh |
| Virial Ratio | 2.00357814 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.82638 | -36.23059 | 2.59578 |
| y | 2.26968 | 2.15170 | 4.42137 |
| z | -2.17323 | 5.14109 | 2.96786 |
| μ [Debye] | 15.05784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.30059494 | Eh |
| Dispersion correction | -0.02680378 | Eh |
| Final Single Point Energy | -1361.32739872 | Eh |
| CPCM Dielectric | -0.10110979 | Eh |
| Nuclear Repulsion | 2032.66094352 | Eh |
Report data
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