GENERAL INFO
| Title: | metconazole_trans_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465638 |
| 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 | 1.734654 |
| O2 | C6 | 1.418389 |
| O2 | H38 | 0.963575 |
| N3 | C16 | 1.313484 |
| N3 | N4 | 1.345202 |
| N3 | C11 | 1.457153 |
| N4 | C21 | 1.294112 |
| N5 | C21 | 1.353918 |
| N5 | C16 | 1.326403 |
| N5 | H45 | 1.013926 |
| C6 | C11 | 1.527895 |
| C6 | C8 | 1.568817 |
| C6 | C7 | 1.560034 |
| C7 | C13 | 1.526546 |
| C7 | C14 | 1.531523 |
| C7 | C9 | 1.535864 |
| C8 | H23 | 1.093393 |
| C8 | C12 | 1.535533 |
| C8 | C10 | 1.541837 |
| C9 | H24 | 1.095555 |
| C9 | H25 | 1.091450 |
| C9 | C10 | 1.522696 |
| C10 | H27 | 1.089800 |
| C10 | H26 | 1.092463 |
| C11 | H28 | 1.089872 |
| C11 | H29 | 1.085456 |
| C12 | H31 | 1.092545 |
| C12 | C15 | 1.503991 |
| C12 | H30 | 1.092313 |
| C13 | H34 | 1.089758 |
| C13 | H33 | 1.091279 |
| C13 | H32 | 1.089144 |
| C14 | H37 | 1.090242 |
| C14 | H36 | 1.091617 |
| C14 | H35 | 1.090049 |
| C15 | C18 | 1.393876 |
| C15 | C17 | 1.391306 |
| C16 | H39 | 1.076317 |
| C17 | C19 | 1.388619 |
| C17 | H40 | 1.083155 |
| C18 | H41 | 1.083660 |
| C18 | C20 | 1.385604 |
| C19 | H42 | 1.081754 |
| C19 | C22 | 1.384457 |
| C20 | H43 | 1.081719 |
| C20 | C22 | 1.386839 |
| C21 | H44 | 1.076816 |
Solvation input
| CPCM Dielectric | -0.11769926Eh |
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 | -1361.29713681 | Eh |
| Nuclear Repulsion | 1976.24583273 | Eh |
| Electronic Energy | -3337.54296954 | Eh |
| One Electron Energy | -5764.33622162 | Eh |
| Two Electron Energy | 2426.79325208 | Eh |
| Potential Energy | -2717.74916687 | Eh |
| Kinetic Energy | 1356.45203007 | Eh |
| Virial Ratio | 2.00357190 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.30384 | 24.65960 | -5.64424 |
| y | 13.52724 | -6.55258 | 6.97466 |
| z | -1.76983 | -1.62208 | -3.39191 |
| μ [Debye] | 24.38118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29713681 | Eh |
| Dispersion correction | -0.02600895 | Eh |
| Final Single Point Energy | -1361.32314575 | Eh |
| CPCM Dielectric | -0.11769926 | Eh |
| Nuclear Repulsion | 1976.24583273 | Eh |
Report data
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