GENERAL INFO
| Title: | metconazole_trans_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465636 |
| 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 | 1.735847 |
| O2 | C6 | 1.408641 |
| O2 | H38 | 0.963039 |
| N3 | C11 | 1.458501 |
| N3 | C16 | 1.313506 |
| N3 | N4 | 1.346126 |
| N4 | C21 | 1.293701 |
| N5 | C21 | 1.354468 |
| N5 | H45 | 1.013679 |
| N5 | C16 | 1.327103 |
| C6 | C11 | 1.536273 |
| C6 | C7 | 1.568865 |
| C6 | C8 | 1.543812 |
| C7 | C14 | 1.526239 |
| C7 | C9 | 1.537324 |
| C7 | C13 | 1.532630 |
| C8 | C12 | 1.529199 |
| C8 | H23 | 1.096326 |
| C8 | C10 | 1.531396 |
| C9 | H24 | 1.090705 |
| C9 | C10 | 1.541842 |
| C9 | H25 | 1.091969 |
| C10 | H26 | 1.092564 |
| C10 | H27 | 1.089607 |
| C11 | H29 | 1.088424 |
| C11 | H28 | 1.087249 |
| C12 | C15 | 1.503949 |
| C12 | H31 | 1.094173 |
| C12 | H30 | 1.089519 |
| C13 | H32 | 1.090110 |
| C13 | H34 | 1.091085 |
| C13 | H33 | 1.090845 |
| C14 | H36 | 1.092236 |
| C14 | H35 | 1.090480 |
| C14 | H37 | 1.091413 |
| C15 | C18 | 1.393169 |
| C15 | C17 | 1.392021 |
| C16 | H39 | 1.075882 |
| C17 | C19 | 1.387518 |
| C17 | H40 | 1.083235 |
| C18 | C20 | 1.386937 |
| C18 | H41 | 1.083683 |
| C19 | C22 | 1.384726 |
| C19 | H42 | 1.081625 |
| C20 | C22 | 1.386415 |
| C20 | H43 | 1.081709 |
| C21 | H44 | 1.076623 |
Solvation input
| CPCM Dielectric | -0.11795357Eh |
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 | -1361.29648872 | Eh |
| Nuclear Repulsion | 2001.58779085 | Eh |
| Electronic Energy | -3362.88427956 | Eh |
| One Electron Energy | -5814.39690524 | Eh |
| Two Electron Energy | 2451.51262568 | Eh |
| Potential Energy | -2717.74414859 | Eh |
| Kinetic Energy | 1356.44765987 | Eh |
| Virial Ratio | 2.00357465 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.86407 | 33.58554 | -2.27853 |
| y | 7.67348 | -0.97258 | 6.70090 |
| z | -4.55081 | 2.13872 | -2.41208 |
| μ [Debye] | 19.00612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29648872 | Eh |
| Dispersion correction | -0.02589197 | Eh |
| Final Single Point Energy | -1361.32238069 | Eh |
| CPCM Dielectric | -0.11795357 | Eh |
| Nuclear Repulsion | 2001.58779085 | Eh |
Report data
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