GENERAL INFO
| Title: | metconazole_cis_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207771 |
| 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 | 1.734833 |
| O2 | C6 | 1.410881 |
| O2 | H38 | 0.968432 |
| N3 | C11 | 1.448743 |
| N3 | N4 | 1.335361 |
| N3 | C16 | 1.332158 |
| N4 | C21 | 1.310962 |
| N5 | C21 | 1.343850 |
| N5 | C16 | 1.314316 |
| C6 | C7 | 1.561250 |
| C6 | C8 | 1.541002 |
| C6 | C11 | 1.532070 |
| C7 | C9 | 1.542363 |
| C7 | C13 | 1.531623 |
| C7 | C14 | 1.526952 |
| C8 | C10 | 1.536758 |
| C8 | C12 | 1.529883 |
| C8 | H23 | 1.094506 |
| C9 | C10 | 1.537698 |
| C9 | H24 | 1.092050 |
| C9 | H25 | 1.091958 |
| C10 | H26 | 1.092165 |
| C10 | H27 | 1.090436 |
| C11 | H29 | 1.091822 |
| C11 | H28 | 1.088155 |
| C12 | C15 | 1.504242 |
| C12 | H31 | 1.094097 |
| C12 | H30 | 1.090902 |
| C13 | H32 | 1.091926 |
| C13 | H34 | 1.091861 |
| C13 | H33 | 1.091219 |
| C14 | H36 | 1.092664 |
| C14 | H35 | 1.091298 |
| C14 | H37 | 1.090367 |
| C15 | C17 | 1.394029 |
| C15 | C18 | 1.391369 |
| C16 | H39 | 1.078697 |
| C17 | C19 | 1.385902 |
| C17 | H40 | 1.083963 |
| C18 | C20 | 1.388221 |
| C18 | H41 | 1.083313 |
| C19 | C22 | 1.386631 |
| C19 | H42 | 1.081824 |
| C20 | C22 | 1.384372 |
| C20 | H43 | 1.081828 |
| C21 | H44 | 1.078773 |
Solvation input
| CPCM Dielectric | -0.02553364Eh |
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 | -1360.85625610 | Eh |
| Nuclear Repulsion | 1952.06539700 | Eh |
| Electronic Energy | -3312.92165310 | Eh |
| One Electron Energy | -5736.29472067 | Eh |
| Two Electron Energy | 2423.37306757 | Eh |
| Potential Energy | -2716.98637015 | Eh |
| Kinetic Energy | 1356.13011405 | Eh |
| Virial Ratio | 2.00348502 | |
| Dispersion correction | -0.025242755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.52522 | 27.35877 | -0.16645 |
| y | -10.83527 | 10.43879 | -0.39648 |
| z | -1.41267 | 2.40619 | 0.99351 |
| μ [Debye] | 2.75169 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.8562561 | Eh |
| Final Single Point Energy | -1360.88149885 | |
| CPCM Dielectric | -0.02553364 | Eh |
| Nuclear Repulsion | 1952.065397 | Eh |
| Dispersion correction | -0.025242755 | Eh |
Report data
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