GENERAL INFO
| Title: | metconazole_trans_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466622 |
| 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 | 1.733842 |
| O2 | C6 | 1.413486 |
| O2 | H38 | 0.964710 |
| N3 | C16 | 1.323308 |
| N3 | N4 | 1.334828 |
| N3 | C11 | 1.459596 |
| N4 | H41 | 1.020003 |
| N4 | C21 | 1.319829 |
| N5 | C16 | 1.323423 |
| N5 | C21 | 1.322061 |
| C6 | C11 | 1.532523 |
| C6 | C7 | 1.566359 |
| C6 | C8 | 1.543093 |
| C7 | C13 | 1.533536 |
| C7 | C9 | 1.540463 |
| C7 | C14 | 1.526573 |
| C8 | H23 | 1.096275 |
| C8 | C12 | 1.530401 |
| C8 | C10 | 1.529754 |
| C9 | H25 | 1.092189 |
| C9 | H24 | 1.090882 |
| C9 | C10 | 1.542167 |
| C10 | H27 | 1.089594 |
| C10 | H26 | 1.093222 |
| C11 | H29 | 1.089857 |
| C11 | H28 | 1.088024 |
| C12 | H30 | 1.091069 |
| C12 | C15 | 1.504664 |
| C12 | H31 | 1.093270 |
| C13 | H33 | 1.091713 |
| C13 | H34 | 1.090650 |
| C13 | H32 | 1.091046 |
| C14 | H36 | 1.090781 |
| C14 | H35 | 1.091585 |
| C14 | H37 | 1.092443 |
| C15 | C17 | 1.392839 |
| C15 | C18 | 1.391374 |
| C16 | H39 | 1.078936 |
| C17 | H40 | 1.083949 |
| C17 | C19 | 1.386212 |
| C18 | H45 | 1.083476 |
| C18 | C20 | 1.387414 |
| C19 | C22 | 1.386388 |
| C19 | H42 | 1.081890 |
| C20 | H43 | 1.081872 |
| C20 | C22 | 1.384846 |
| C21 | H44 | 1.078211 |
Solvation input
| CPCM Dielectric | -0.10605006Eh |
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 | -1361.29352991 | Eh |
| Nuclear Repulsion | 2002.77770362 | Eh |
| Electronic Energy | -3364.07123353 | Eh |
| One Electron Energy | -5814.84412200 | Eh |
| Two Electron Energy | 2450.77288847 | Eh |
| Potential Energy | -2717.73317308 | Eh |
| Kinetic Energy | 1356.43964318 | Eh |
| Virial Ratio | 2.00357840 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.21359 | -33.09121 | 4.12238 |
| y | 1.91652 | 2.06444 | 3.98096 |
| z | 6.05495 | -5.65495 | 0.40000 |
| μ [Debye] | 14.60197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29352991 | Eh |
| Dispersion correction | -0.02606031 | Eh |
| Final Single Point Energy | -1361.31959022 | Eh |
| CPCM Dielectric | -0.10605006 | Eh |
| Nuclear Repulsion | 2002.77770362 | Eh |
Report data
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