GENERAL INFO
| Title: | metconazole_trans_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466655 |
| 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 | 1.734288 |
| O2 | H38 | 0.964209 |
| O2 | C6 | 1.405764 |
| N3 | C16 | 1.314429 |
| N3 | N4 | 1.343866 |
| N3 | C11 | 1.461219 |
| N4 | C21 | 1.292755 |
| N5 | H45 | 1.013737 |
| N5 | C16 | 1.326638 |
| N5 | C21 | 1.354412 |
| C6 | C7 | 1.562219 |
| C6 | C11 | 1.536529 |
| C6 | C8 | 1.548195 |
| C7 | C9 | 1.540044 |
| C7 | C14 | 1.524565 |
| C7 | C13 | 1.534719 |
| C8 | C10 | 1.530329 |
| C8 | C12 | 1.529782 |
| C8 | H23 | 1.095658 |
| C9 | C10 | 1.542641 |
| C9 | H25 | 1.092507 |
| C9 | H24 | 1.091148 |
| C10 | H26 | 1.092872 |
| C10 | H27 | 1.089870 |
| C11 | H29 | 1.087547 |
| C11 | H28 | 1.088794 |
| C12 | C15 | 1.503659 |
| C12 | H31 | 1.093911 |
| C12 | H30 | 1.092848 |
| C13 | H32 | 1.092534 |
| C13 | H33 | 1.090873 |
| C13 | H34 | 1.091017 |
| C14 | H37 | 1.089256 |
| C14 | H36 | 1.092126 |
| C14 | H35 | 1.092739 |
| C15 | C18 | 1.392897 |
| C15 | C17 | 1.391874 |
| C16 | H39 | 1.076022 |
| C17 | H40 | 1.083453 |
| C17 | C19 | 1.387458 |
| C18 | C20 | 1.386385 |
| C18 | H41 | 1.083907 |
| C19 | H42 | 1.081904 |
| C19 | C22 | 1.384971 |
| C20 | H43 | 1.081958 |
| C20 | C22 | 1.386227 |
| C21 | H44 | 1.076936 |
Solvation input
| CPCM Dielectric | -0.10313561Eh |
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 | -1361.30243813 | Eh |
| Nuclear Repulsion | 1965.34194092 | Eh |
| Electronic Energy | -3326.64437905 | Eh |
| One Electron Energy | -5742.53101727 | Eh |
| Two Electron Energy | 2415.88663822 | Eh |
| Potential Energy | -2717.74620001 | Eh |
| Kinetic Energy | 1356.44376188 | Eh |
| Virial Ratio | 2.00358192 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.70094 | -25.49367 | 4.20727 |
| y | 13.46032 | -5.75942 | 7.70090 |
| z | 5.15623 | -3.11895 | 2.03728 |
| μ [Debye] | 22.89812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.30243813 | Eh |
| Dispersion correction | -0.02525186 | Eh |
| Final Single Point Energy | -1361.32768999 | Eh |
| CPCM Dielectric | -0.10313561 | Eh |
| Nuclear Repulsion | 1965.34194092 | Eh |
Report data
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