GENERAL INFO
| Title: | propiconazole_RS_CONF162_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206819 |
| 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 | 1.731500 |
| Cl2 | C21 | 1.727810 |
| O3 | C9 | 1.423869 |
| O3 | C8 | 1.392400 |
| O4 | C10 | 1.418261 |
| O4 | C8 | 1.401781 |
| N5 | C12 | 1.440002 |
| N5 | C20 | 1.336099 |
| N5 | N6 | 1.334902 |
| N6 | C22 | 1.307291 |
| N7 | C22 | 1.348003 |
| N7 | C20 | 1.310527 |
| C8 | C12 | 1.535147 |
| C8 | C13 | 1.526485 |
| C9 | C10 | 1.520337 |
| C9 | C11 | 1.516462 |
| C9 | H23 | 1.097859 |
| C10 | H24 | 1.094760 |
| C10 | H25 | 1.090857 |
| C11 | C14 | 1.524847 |
| C11 | H26 | 1.094927 |
| C11 | H27 | 1.093748 |
| C12 | H29 | 1.090808 |
| C12 | H28 | 1.087151 |
| C13 | C15 | 1.393253 |
| C13 | C16 | 1.390776 |
| C14 | C17 | 1.521014 |
| C14 | H31 | 1.093367 |
| C14 | H30 | 1.092102 |
| C15 | C18 | 1.386336 |
| C16 | C19 | 1.384479 |
| C16 | H32 | 1.080761 |
| C17 | H35 | 1.091909 |
| C17 | H33 | 1.091725 |
| C17 | H34 | 1.090735 |
| C18 | C21 | 1.383635 |
| C18 | H36 | 1.081213 |
| C19 | C21 | 1.382845 |
| C19 | H37 | 1.080967 |
| C20 | H38 | 1.078459 |
| C22 | H39 | 1.079056 |
Solvation input
| CPCM Dielectric | -0.02385280Eh |
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 | -1817.04257129 | Eh |
| Nuclear Repulsion | 2184.99199997 | Eh |
| Electronic Energy | -4002.03457126 | Eh |
| One Electron Energy | -6835.66854478 | Eh |
| Two Electron Energy | 2833.63397352 | Eh |
| Potential Energy | -3628.96277116 | Eh |
| Kinetic Energy | 1811.92019988 | Eh |
| Virial Ratio | 2.00282704 | |
| Dispersion correction | -0.022363059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.42843 | 39.15284 | -1.27559 |
| y | -21.70922 | 20.03959 | -1.66962 |
| z | 10.67313 | -8.99983 | 1.67330 |
| μ [Debye] | 6.82732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04257129 | Eh |
| Final Single Point Energy | -1817.06493435 | |
| CPCM Dielectric | -0.0238528 | Eh |
| Nuclear Repulsion | 2184.99199997 | Eh |
| Dispersion correction | -0.022363059 | Eh |
Report data
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