GENERAL INFO
| Title: | metconazole_trans_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466625 |
| 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 | 1.733605 |
| O2 | H38 | 0.964474 |
| O2 | C6 | 1.415464 |
| N3 | C16 | 1.325554 |
| N3 | N4 | 1.336021 |
| N3 | C11 | 1.463715 |
| N4 | C21 | 1.318383 |
| N4 | H41 | 1.020741 |
| N5 | C21 | 1.323929 |
| N5 | C16 | 1.322254 |
| C6 | C7 | 1.567775 |
| C6 | C11 | 1.532326 |
| C6 | C8 | 1.550542 |
| C7 | C14 | 1.525568 |
| C7 | C13 | 1.533839 |
| C7 | C9 | 1.529782 |
| C8 | C10 | 1.543837 |
| C8 | H23 | 1.094541 |
| C8 | C12 | 1.527893 |
| C9 | H24 | 1.091180 |
| C9 | C10 | 1.534822 |
| C9 | H25 | 1.093223 |
| C10 | H27 | 1.090335 |
| C10 | H26 | 1.091855 |
| C11 | H28 | 1.088201 |
| C11 | H29 | 1.089231 |
| C12 | C15 | 1.506004 |
| C12 | H30 | 1.096093 |
| C12 | H31 | 1.093517 |
| C13 | H32 | 1.091860 |
| C13 | H34 | 1.091029 |
| C13 | H33 | 1.091150 |
| C14 | H35 | 1.090992 |
| C14 | H37 | 1.091493 |
| C14 | H36 | 1.092512 |
| C15 | C17 | 1.393074 |
| C15 | C18 | 1.393030 |
| C16 | H39 | 1.078711 |
| C17 | C19 | 1.387267 |
| C17 | H40 | 1.082302 |
| C18 | C20 | 1.386292 |
| C18 | H45 | 1.083804 |
| C19 | C22 | 1.385598 |
| C19 | H42 | 1.081971 |
| C20 | H43 | 1.081981 |
| C20 | C22 | 1.384743 |
| C21 | H44 | 1.078426 |
Solvation input
| CPCM Dielectric | -0.09975976Eh |
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 | -1361.28962921 | Eh |
| Nuclear Repulsion | 2107.32028584 | Eh |
| Electronic Energy | -3468.60991505 | Eh |
| One Electron Energy | -6022.79810637 | Eh |
| Two Electron Energy | 2554.18819131 | Eh |
| Potential Energy | -2717.73388458 | Eh |
| Kinetic Energy | 1356.44425537 | Eh |
| Virial Ratio | 2.00357211 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.54932 | -39.62944 | 2.91988 |
| y | -10.27912 | 11.26169 | 0.98257 |
| z | 2.14642 | -2.06658 | 0.07983 |
| μ [Debye] | 7.83333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28962921 | Eh |
| Dispersion correction | -0.03002476 | Eh |
| Final Single Point Energy | -1361.31965396 | Eh |
| CPCM Dielectric | -0.09975976 | Eh |
| Nuclear Repulsion | 2107.32028584 | Eh |
Report data
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