GENERAL INFO
| Title: | metconazole_trans_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466615 |
| 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 | 1.732253 |
| O2 | C6 | 1.428385 |
| O2 | H38 | 0.966276 |
| N3 | C16 | 1.323964 |
| N3 | N4 | 1.335436 |
| N3 | C11 | 1.463490 |
| N4 | H41 | 1.025271 |
| N4 | C21 | 1.318942 |
| N5 | C21 | 1.322342 |
| N5 | C16 | 1.323582 |
| C6 | C11 | 1.533225 |
| C6 | C8 | 1.559804 |
| C6 | C7 | 1.561109 |
| C7 | C14 | 1.531630 |
| C7 | C9 | 1.532112 |
| C7 | C13 | 1.527340 |
| C8 | C10 | 1.547959 |
| C8 | H23 | 1.092211 |
| C8 | C12 | 1.533371 |
| C9 | H24 | 1.092748 |
| C9 | H25 | 1.091617 |
| C9 | C10 | 1.521961 |
| C10 | H27 | 1.090201 |
| C10 | H26 | 1.092650 |
| C11 | H29 | 1.092207 |
| C11 | H28 | 1.087902 |
| C12 | H31 | 1.092595 |
| C12 | H30 | 1.095198 |
| C12 | C15 | 1.506279 |
| C13 | H34 | 1.091216 |
| C13 | H33 | 1.092116 |
| C13 | H32 | 1.092734 |
| C14 | H36 | 1.091315 |
| C14 | H37 | 1.089752 |
| C14 | H35 | 1.091705 |
| C15 | C18 | 1.392780 |
| C15 | C17 | 1.393876 |
| C16 | H39 | 1.078350 |
| C17 | H40 | 1.083222 |
| C17 | C19 | 1.386551 |
| C18 | C20 | 1.387578 |
| C18 | H45 | 1.083788 |
| C19 | C22 | 1.385784 |
| C19 | H42 | 1.082139 |
| C20 | C22 | 1.384658 |
| C20 | H43 | 1.081947 |
| C21 | H44 | 1.078193 |
Solvation input
| CPCM Dielectric | -0.10215050Eh |
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 | -1361.28909144 | Eh |
| Nuclear Repulsion | 2108.31920997 | Eh |
| Electronic Energy | -3469.60830141 | Eh |
| One Electron Energy | -6025.19485614 | Eh |
| Two Electron Energy | 2555.58655473 | Eh |
| Potential Energy | -2717.73089447 | Eh |
| Kinetic Energy | 1356.44180303 | Eh |
| Virial Ratio | 2.00357353 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.21604 | -39.77745 | 3.43859 |
| y | -11.54176 | 13.12401 | 1.58225 |
| z | 1.66720 | -0.75032 | 0.91688 |
| μ [Debye] | 9.89935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28909144 | Eh |
| Dispersion correction | -0.029965 | Eh |
| Final Single Point Energy | -1361.31905644 | Eh |
| CPCM Dielectric | -0.1021505 | Eh |
| Nuclear Repulsion | 2108.31920997 | Eh |
Report data
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