GENERAL INFO
| Title: | propiconazole_RS_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206746 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732164 |
| Cl2 | C21 | 1.728210 |
| O3 | C9 | 1.431253 |
| O3 | C8 | 1.400835 |
| O4 | C10 | 1.416612 |
| O4 | C8 | 1.390904 |
| N5 | C12 | 1.439691 |
| N5 | C20 | 1.335395 |
| N5 | N6 | 1.334332 |
| N6 | C22 | 1.307366 |
| N7 | C22 | 1.347674 |
| N7 | C20 | 1.311200 |
| C8 | C12 | 1.533611 |
| C8 | C13 | 1.529111 |
| C9 | C10 | 1.525555 |
| C9 | C11 | 1.520889 |
| C9 | H23 | 1.092991 |
| C10 | H25 | 1.095608 |
| C10 | H24 | 1.089830 |
| C11 | C14 | 1.526858 |
| C11 | H27 | 1.094932 |
| C11 | H26 | 1.094487 |
| C12 | H29 | 1.090177 |
| C12 | H28 | 1.086852 |
| C13 | C15 | 1.393670 |
| C13 | C16 | 1.391012 |
| C14 | C17 | 1.522116 |
| C14 | H31 | 1.094608 |
| C14 | H30 | 1.092558 |
| C15 | C18 | 1.386095 |
| C16 | C19 | 1.384858 |
| C16 | H32 | 1.080388 |
| C17 | H34 | 1.092042 |
| C17 | H35 | 1.091248 |
| C17 | H33 | 1.091174 |
| C18 | C21 | 1.383814 |
| C18 | H36 | 1.081124 |
| C19 | C21 | 1.382606 |
| C19 | H37 | 1.081193 |
| C20 | H38 | 1.078564 |
| C22 | H39 | 1.078928 |
Solvation input
| CPCM Dielectric | -0.02354623Eh |
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 | -1817.04257498 | Eh |
| Nuclear Repulsion | 2184.02503753 | Eh |
| Electronic Energy | -4001.06761252 | Eh |
| One Electron Energy | -6833.71809132 | Eh |
| Two Electron Energy | 2832.65047881 | Eh |
| Potential Energy | -3628.95863211 | Eh |
| Kinetic Energy | 1811.91605713 | Eh |
| Virial Ratio | 2.00282934 | |
| Dispersion correction | -0.022393744 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.96670 | 35.67135 | -1.29535 |
| y | -24.66902 | 22.83842 | -1.83060 |
| z | 11.36633 | -9.88117 | 1.48516 |
| μ [Debye] | 6.83679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04257498 | Eh |
| Final Single Point Energy | -1817.06496873 | |
| CPCM Dielectric | -0.02354623 | Eh |
| Nuclear Repulsion | 2184.02503753 | Eh |
| Dispersion correction | -0.022393744 | Eh |
Report data
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