GENERAL INFO
| Title: | metconazole_trans_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207702 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734291 |
| O2 | C6 | 1.417663 |
| O2 | H38 | 0.962908 |
| N3 | C11 | 1.446093 |
| N3 | N4 | 1.335257 |
| N3 | C16 | 1.334567 |
| N4 | C21 | 1.309179 |
| N5 | C21 | 1.346361 |
| N5 | C16 | 1.312505 |
| C6 | C7 | 1.566516 |
| C6 | C8 | 1.544060 |
| C6 | C11 | 1.534130 |
| C7 | C9 | 1.554327 |
| C7 | C14 | 1.532851 |
| C7 | C13 | 1.530095 |
| C8 | C12 | 1.537344 |
| C8 | C10 | 1.530585 |
| C8 | H23 | 1.096815 |
| C9 | C10 | 1.529588 |
| C9 | H25 | 1.093514 |
| C9 | H24 | 1.091561 |
| C10 | H26 | 1.091263 |
| C10 | H27 | 1.091035 |
| C11 | H29 | 1.091214 |
| C11 | H28 | 1.087305 |
| C12 | C15 | 1.502932 |
| C12 | H30 | 1.091004 |
| C12 | H31 | 1.090640 |
| C13 | H33 | 1.093039 |
| C13 | H32 | 1.092105 |
| C13 | H34 | 1.088938 |
| C14 | H36 | 1.092101 |
| C14 | H37 | 1.091761 |
| C14 | H35 | 1.090439 |
| C15 | C18 | 1.394145 |
| C15 | C17 | 1.391117 |
| C16 | H39 | 1.078683 |
| C17 | C19 | 1.388408 |
| C17 | H40 | 1.083558 |
| C18 | C20 | 1.385327 |
| C18 | H41 | 1.084045 |
| C19 | C22 | 1.384405 |
| C19 | H42 | 1.081796 |
| C20 | C22 | 1.386985 |
| C20 | H43 | 1.081819 |
| C21 | H44 | 1.079169 |
Solvation input
| CPCM Dielectric | -0.02480334Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1360.84954895 | Eh |
| Nuclear Repulsion | 1985.39350590 | Eh |
| Electronic Energy | -3346.24305485 | Eh |
| One Electron Energy | -5802.82191178 | Eh |
| Two Electron Energy | 2456.57885693 | Eh |
| Potential Energy | -2716.98286479 | Eh |
| Kinetic Energy | 1356.13331584 | Eh |
| Virial Ratio | 2.00347771 | |
| Dispersion correction | -0.025764797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.47545 | 35.75944 | -1.71600 |
| y | -1.73868 | 2.42059 | 0.68190 |
| z | -6.98598 | 6.38374 | -0.60224 |
| μ [Debye] | 4.93682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84954895 | Eh |
| Final Single Point Energy | -1360.87531375 | |
| CPCM Dielectric | -0.02480334 | Eh |
| Nuclear Repulsion | 1985.3935059 | Eh |
| Dispersion correction | -0.025764797 | Eh |
Report data
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