GENERAL INFO
| Title: | metconazole_trans_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466675 |
| 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 | 1.734089 |
| O2 | H38 | 0.964801 |
| O2 | C6 | 1.419319 |
| N3 | N4 | 1.345755 |
| N3 | C16 | 1.314026 |
| N3 | C11 | 1.462368 |
| N4 | C21 | 1.293221 |
| N5 | C21 | 1.352954 |
| N5 | H45 | 1.013480 |
| N5 | C16 | 1.328005 |
| C6 | C8 | 1.545407 |
| C6 | C7 | 1.584421 |
| C6 | C11 | 1.524247 |
| C7 | C9 | 1.550093 |
| C7 | C14 | 1.532241 |
| C7 | C13 | 1.530614 |
| C8 | C10 | 1.531452 |
| C8 | C12 | 1.535525 |
| C8 | H23 | 1.093645 |
| C9 | H25 | 1.092766 |
| C9 | H24 | 1.091290 |
| C9 | C10 | 1.524638 |
| C10 | H26 | 1.090983 |
| C10 | H27 | 1.091069 |
| C11 | H28 | 1.086325 |
| C11 | H29 | 1.092631 |
| C12 | C15 | 1.505871 |
| C12 | H30 | 1.094149 |
| C12 | H31 | 1.090590 |
| C13 | H33 | 1.090705 |
| C13 | H34 | 1.093843 |
| C13 | H32 | 1.090698 |
| C14 | H36 | 1.091514 |
| C14 | H37 | 1.091294 |
| C14 | H35 | 1.090103 |
| C15 | C18 | 1.392036 |
| C15 | C17 | 1.394231 |
| C16 | H39 | 1.075196 |
| C17 | C19 | 1.385843 |
| C17 | H40 | 1.083450 |
| C18 | C20 | 1.388163 |
| C18 | H41 | 1.083547 |
| C19 | H42 | 1.081802 |
| C19 | C22 | 1.386780 |
| C20 | H43 | 1.081688 |
| C20 | C22 | 1.383419 |
| C21 | H44 | 1.076792 |
Solvation input
| CPCM Dielectric | -0.11397113Eh |
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 | -1361.29288532 | Eh |
| Nuclear Repulsion | 2113.89538466 | Eh |
| Electronic Energy | -3475.18826998 | Eh |
| One Electron Energy | -6037.40616542 | Eh |
| Two Electron Energy | 2562.21789544 | Eh |
| Potential Energy | -2717.74497119 | Eh |
| Kinetic Energy | 1356.45208587 | Eh |
| Virial Ratio | 2.00356872 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.86660 | 40.35550 | -0.51110 |
| y | -5.52267 | 7.29721 | 1.77454 |
| z | -1.38484 | -2.04348 | -3.42832 |
| μ [Debye] | 9.89788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29288532 | Eh |
| Dispersion correction | -0.03028089 | Eh |
| Final Single Point Energy | -1361.3231662 | Eh |
| CPCM Dielectric | -0.11397113 | Eh |
| Nuclear Repulsion | 2113.89538466 | Eh |
Report data
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