GENERAL INFO
| Title: | metconazole_cis_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466577 |
| 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 | 1.733617 |
| O2 | C6 | 1.414344 |
| O2 | H38 | 0.963875 |
| N3 | C11 | 1.459115 |
| N3 | N4 | 1.336002 |
| N3 | C16 | 1.323213 |
| N4 | H45 | 1.019094 |
| N4 | C21 | 1.320415 |
| N5 | C16 | 1.323969 |
| N5 | C21 | 1.321791 |
| C6 | C8 | 1.570982 |
| C6 | C11 | 1.531927 |
| C6 | C7 | 1.562396 |
| C7 | C14 | 1.533088 |
| C7 | C9 | 1.530311 |
| C7 | C13 | 1.524832 |
| C8 | H23 | 1.094450 |
| C8 | C12 | 1.531389 |
| C8 | C10 | 1.536777 |
| C9 | H24 | 1.095147 |
| C9 | C10 | 1.523141 |
| C9 | H25 | 1.091747 |
| C10 | H26 | 1.092918 |
| C10 | H27 | 1.090101 |
| C11 | H29 | 1.087778 |
| C11 | H28 | 1.090274 |
| C12 | H30 | 1.094170 |
| C12 | C15 | 1.503086 |
| C12 | H31 | 1.092764 |
| C13 | H34 | 1.091404 |
| C13 | H32 | 1.091650 |
| C13 | H33 | 1.092452 |
| C14 | H36 | 1.091996 |
| C14 | H35 | 1.091239 |
| C14 | H37 | 1.091275 |
| C15 | C17 | 1.393780 |
| C15 | C18 | 1.390884 |
| C16 | H39 | 1.078744 |
| C17 | C19 | 1.385425 |
| C17 | H40 | 1.084316 |
| C18 | C20 | 1.387884 |
| C18 | H41 | 1.083204 |
| C19 | C22 | 1.386467 |
| C19 | H42 | 1.081782 |
| C20 | C22 | 1.384646 |
| C20 | H43 | 1.081700 |
| C21 | H44 | 1.078459 |
Solvation input
| CPCM Dielectric | -0.10686450Eh |
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 | -1361.29569628 | Eh |
| Nuclear Repulsion | 2011.55719962 | Eh |
| Electronic Energy | -3372.85289590 | Eh |
| One Electron Energy | -5832.28995117 | Eh |
| Two Electron Energy | 2459.43705527 | Eh |
| Potential Energy | -2717.72870555 | Eh |
| Kinetic Energy | 1356.43300927 | Eh |
| Virial Ratio | 2.00358491 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.42052 | 35.96652 | -3.45400 |
| y | -3.98539 | -0.05476 | -4.04015 |
| z | -6.35893 | 4.65032 | -1.70861 |
| μ [Debye] | 14.19139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29569628 | Eh |
| Dispersion correction | -0.02636642 | Eh |
| Final Single Point Energy | -1361.32206269 | Eh |
| CPCM Dielectric | -0.1068645 | Eh |
| Nuclear Repulsion | 2011.55719962 | Eh |
Report data
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