GENERAL INFO
| Title: | metconazole_trans_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466636 |
| 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 | 1.735381 |
| O2 | C6 | 1.414725 |
| O2 | H38 | 0.964440 |
| N3 | C16 | 1.321477 |
| N3 | C11 | 1.460850 |
| N3 | N4 | 1.335708 |
| N4 | C21 | 1.318847 |
| N4 | H45 | 1.020734 |
| N5 | C16 | 1.324774 |
| N5 | C21 | 1.322888 |
| C6 | C8 | 1.546265 |
| C6 | C7 | 1.563333 |
| C6 | C11 | 1.531776 |
| C7 | C9 | 1.542130 |
| C7 | C14 | 1.526813 |
| C7 | C13 | 1.534247 |
| C8 | H23 | 1.095686 |
| C8 | C12 | 1.529014 |
| C8 | C10 | 1.528542 |
| C9 | H24 | 1.090901 |
| C9 | H25 | 1.092093 |
| C9 | C10 | 1.541377 |
| C10 | H26 | 1.092805 |
| C10 | H27 | 1.089678 |
| C11 | H29 | 1.088781 |
| C11 | H28 | 1.089520 |
| C12 | C15 | 1.502539 |
| C12 | H31 | 1.093536 |
| C12 | H30 | 1.092580 |
| C13 | H33 | 1.090815 |
| C13 | H34 | 1.090651 |
| C13 | H32 | 1.092424 |
| C14 | H36 | 1.091950 |
| C14 | H37 | 1.090023 |
| C14 | H35 | 1.092210 |
| C15 | C18 | 1.393168 |
| C15 | C17 | 1.391719 |
| C16 | H39 | 1.078514 |
| C17 | C19 | 1.387880 |
| C17 | H40 | 1.083248 |
| C18 | H41 | 1.083648 |
| C18 | C20 | 1.386378 |
| C19 | H42 | 1.081674 |
| C19 | C22 | 1.384814 |
| C20 | H43 | 1.081700 |
| C20 | C22 | 1.386206 |
| C21 | H44 | 1.077702 |
Solvation input
| CPCM Dielectric | -0.11724360Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.28897801 | Eh |
| Nuclear Repulsion | 1971.38294085 | Eh |
| Electronic Energy | -3332.67191887 | Eh |
| One Electron Energy | -5752.35518795 | Eh |
| Two Electron Energy | 2419.68326908 | Eh |
| Potential Energy | -2717.73324995 | Eh |
| Kinetic Energy | 1356.44427194 | Eh |
| Virial Ratio | 2.00357162 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.60100 | 25.47358 | -4.12742 |
| y | -10.75089 | 5.69076 | -5.06013 |
| z | 5.04284 | -4.90305 | 0.13979 |
| μ [Debye] | 16.60167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28897801 | Eh |
| Dispersion correction | -0.02567758 | Eh |
| Final Single Point Energy | -1361.31465559 | Eh |
| CPCM Dielectric | -0.1172436 | Eh |
| Nuclear Repulsion | 1971.38294085 | Eh |
Report data
This HTML file
