GENERAL INFO
| Title: | propiconazole_RR_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207331 |
| 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 | 1.732828 |
| Cl2 | C21 | 1.727843 |
| O3 | C9 | 1.426388 |
| O3 | C8 | 1.399298 |
| O4 | C10 | 1.416116 |
| O4 | C8 | 1.394027 |
| N5 | C12 | 1.437510 |
| N5 | C20 | 1.336206 |
| N5 | N6 | 1.334723 |
| N6 | C22 | 1.307546 |
| N7 | C22 | 1.348827 |
| N7 | C20 | 1.310643 |
| C8 | C12 | 1.534990 |
| C8 | C13 | 1.526940 |
| C9 | C10 | 1.519077 |
| C9 | C11 | 1.513513 |
| C9 | H23 | 1.098225 |
| C10 | H24 | 1.097966 |
| C10 | H25 | 1.088846 |
| C11 | C14 | 1.524984 |
| C11 | H27 | 1.094910 |
| C11 | H26 | 1.093821 |
| C12 | H28 | 1.089058 |
| C12 | H29 | 1.088649 |
| C13 | C15 | 1.394336 |
| C13 | C16 | 1.391260 |
| C14 | C17 | 1.520677 |
| C14 | H30 | 1.094477 |
| C14 | H31 | 1.094178 |
| C15 | C18 | 1.386634 |
| C16 | C19 | 1.384893 |
| C16 | H32 | 1.080988 |
| C17 | H33 | 1.091811 |
| C17 | H35 | 1.091625 |
| C17 | H34 | 1.090795 |
| C18 | C21 | 1.383848 |
| C18 | H36 | 1.081164 |
| C19 | C21 | 1.382941 |
| C19 | H37 | 1.081052 |
| C20 | H38 | 1.078653 |
| C22 | H39 | 1.079131 |
Solvation input
| CPCM Dielectric | -0.02320095Eh |
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 | -1817.04564115 | Eh |
| Nuclear Repulsion | 2152.88501755 | Eh |
| Electronic Energy | -3969.93065870 | Eh |
| One Electron Energy | -6770.98346607 | Eh |
| Two Electron Energy | 2801.05280737 | Eh |
| Potential Energy | -3628.95216027 | Eh |
| Kinetic Energy | 1811.90651911 | Eh |
| Virial Ratio | 2.00283631 | |
| Dispersion correction | -0.021304265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.65144 | 27.82631 | -0.82513 |
| y | 24.28664 | -25.26686 | -0.98022 |
| z | -7.64259 | 6.94523 | -0.69736 |
| μ [Debye] | 3.70787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04564115 | Eh |
| Final Single Point Energy | -1817.06694542 | |
| CPCM Dielectric | -0.02320095 | Eh |
| Nuclear Repulsion | 2152.88501755 | Eh |
| Dispersion correction | -0.021304265 | Eh |
Report data
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