GENERAL INFO
| Title: | metconazole_trans_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207691 |
| 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 | 1.734514 |
| O2 | C6 | 1.404856 |
| O2 | H38 | 0.970610 |
| N3 | C11 | 1.451345 |
| N3 | N4 | 1.334900 |
| N3 | C16 | 1.332032 |
| N4 | C21 | 1.310963 |
| N5 | C21 | 1.343381 |
| N5 | C16 | 1.314052 |
| C6 | C7 | 1.565569 |
| C6 | C8 | 1.544812 |
| C6 | C11 | 1.542639 |
| C7 | C9 | 1.540587 |
| C7 | C13 | 1.533591 |
| C7 | C14 | 1.526862 |
| C8 | C10 | 1.530540 |
| C8 | C12 | 1.530097 |
| C8 | H23 | 1.094225 |
| C9 | C10 | 1.541411 |
| C9 | H25 | 1.093029 |
| C9 | H24 | 1.091598 |
| C10 | H26 | 1.093384 |
| C10 | H27 | 1.090130 |
| C11 | H28 | 1.090909 |
| C11 | H29 | 1.089922 |
| C12 | C15 | 1.503464 |
| C12 | H31 | 1.093678 |
| C12 | H30 | 1.092776 |
| C13 | H32 | 1.091879 |
| C13 | H33 | 1.090615 |
| C13 | H34 | 1.090490 |
| C14 | H36 | 1.092628 |
| C14 | H35 | 1.091770 |
| C14 | H37 | 1.089702 |
| C15 | C17 | 1.393608 |
| C15 | C18 | 1.391457 |
| C16 | H39 | 1.078858 |
| C17 | C19 | 1.385916 |
| C17 | H40 | 1.083894 |
| C18 | C20 | 1.388003 |
| C18 | H41 | 1.083373 |
| C19 | C22 | 1.386406 |
| C19 | H42 | 1.081846 |
| C20 | C22 | 1.384753 |
| C20 | H43 | 1.081788 |
| C21 | H44 | 1.078775 |
Solvation input
| CPCM Dielectric | -0.02591217Eh |
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 | -1360.85208948 | Eh |
| Nuclear Repulsion | 1948.94452445 | Eh |
| Electronic Energy | -3309.79661393 | Eh |
| One Electron Energy | -5729.97418799 | Eh |
| Two Electron Energy | 2420.17757406 | Eh |
| Potential Energy | -2716.97649182 | Eh |
| Kinetic Energy | 1356.12440234 | Eh |
| Virial Ratio | 2.00348618 | |
| Dispersion correction | -0.024943982 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.98858 | 26.68657 | -0.30201 |
| y | -11.41452 | 11.49776 | 0.08324 |
| z | -6.44362 | 5.05182 | -1.39180 |
| μ [Debye] | 3.62619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85208948 | Eh |
| Final Single Point Energy | -1360.87703346 | |
| CPCM Dielectric | -0.02591217 | Eh |
| Nuclear Repulsion | 1948.94452445 | Eh |
| Dispersion correction | -0.024943982 | Eh |
Report data
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