GENERAL INFO
| Title: | metconazole_cis_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466581 |
| 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 | 1.733513 |
| O2 | H38 | 0.964161 |
| O2 | C6 | 1.414967 |
| N3 | N4 | 1.335448 |
| N3 | C16 | 1.323686 |
| N3 | C11 | 1.458053 |
| N4 | C21 | 1.320979 |
| N4 | H45 | 1.016564 |
| N5 | C16 | 1.323700 |
| N5 | C21 | 1.321594 |
| C6 | C8 | 1.558153 |
| C6 | C11 | 1.526279 |
| C6 | C7 | 1.560265 |
| C7 | C9 | 1.532799 |
| C7 | C13 | 1.532719 |
| C7 | C14 | 1.523470 |
| C8 | C12 | 1.535652 |
| C8 | H23 | 1.094357 |
| C8 | C10 | 1.547731 |
| C9 | C10 | 1.527629 |
| C9 | H25 | 1.095218 |
| C9 | H24 | 1.091583 |
| C10 | H27 | 1.090539 |
| C10 | H26 | 1.090814 |
| C11 | H28 | 1.091648 |
| C11 | H29 | 1.086205 |
| C12 | C15 | 1.503887 |
| C12 | H30 | 1.092691 |
| C12 | H31 | 1.091671 |
| C13 | H33 | 1.091784 |
| C13 | H34 | 1.091629 |
| C13 | H32 | 1.091312 |
| C14 | H36 | 1.089916 |
| C14 | H37 | 1.092657 |
| C14 | H35 | 1.091832 |
| C15 | C18 | 1.391157 |
| C15 | C17 | 1.393652 |
| C16 | H39 | 1.078805 |
| C17 | H40 | 1.084175 |
| C17 | C19 | 1.385342 |
| C18 | C20 | 1.388265 |
| C18 | H41 | 1.083366 |
| C19 | H42 | 1.081877 |
| C19 | C22 | 1.386618 |
| C20 | C22 | 1.384386 |
| C20 | H43 | 1.081897 |
| C21 | H44 | 1.078220 |
Solvation input
| CPCM Dielectric | -0.10819480Eh |
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 | -1361.29514461 | Eh |
| Nuclear Repulsion | 2010.17113037 | Eh |
| Electronic Energy | -3371.46627499 | Eh |
| One Electron Energy | -5829.74114330 | Eh |
| Two Electron Energy | 2458.27486831 | Eh |
| Potential Energy | -2717.72410168 | Eh |
| Kinetic Energy | 1356.42895706 | Eh |
| Virial Ratio | 2.00358750 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.76648 | 36.09590 | -3.67058 |
| y | -4.85488 | 0.68406 | -4.17082 |
| z | -5.14666 | 3.19241 | -1.95426 |
| μ [Debye] | 14.97031 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29514461 | Eh |
| Dispersion correction | -0.02643103 | Eh |
| Final Single Point Energy | -1361.32157565 | Eh |
| CPCM Dielectric | -0.1081948 | Eh |
| Nuclear Repulsion | 2010.17113037 | Eh |
Report data
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