GENERAL INFO
| Title: | propiconazole_RS_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206785 |
| 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 | 1.732137 |
| Cl2 | C21 | 1.728597 |
| O3 | C9 | 1.428331 |
| O3 | C8 | 1.399099 |
| O4 | C10 | 1.418631 |
| O4 | C8 | 1.395622 |
| N5 | C12 | 1.440607 |
| N5 | C20 | 1.335206 |
| N5 | N6 | 1.334424 |
| N6 | C22 | 1.307077 |
| N7 | C22 | 1.347545 |
| N7 | C20 | 1.311026 |
| C8 | C12 | 1.534567 |
| C8 | C13 | 1.527716 |
| C9 | C10 | 1.521000 |
| C9 | C11 | 1.520062 |
| C9 | H23 | 1.092741 |
| C10 | H25 | 1.095658 |
| C10 | H24 | 1.089565 |
| C11 | C14 | 1.525427 |
| C11 | H27 | 1.095266 |
| C11 | H26 | 1.095192 |
| C12 | H28 | 1.090580 |
| C12 | H29 | 1.086960 |
| C13 | C15 | 1.392897 |
| C13 | C16 | 1.390970 |
| C14 | C17 | 1.521470 |
| C14 | H31 | 1.093144 |
| C14 | H30 | 1.092843 |
| C15 | C18 | 1.386338 |
| C16 | C19 | 1.384568 |
| C16 | H32 | 1.080852 |
| C17 | H35 | 1.091995 |
| C17 | H34 | 1.091038 |
| C17 | H33 | 1.091033 |
| C18 | C21 | 1.383608 |
| C18 | H36 | 1.081162 |
| C19 | C21 | 1.382661 |
| C19 | H37 | 1.081045 |
| C20 | H38 | 1.078352 |
| C22 | H39 | 1.078892 |
Solvation input
| CPCM Dielectric | -0.02314621Eh |
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 | -1817.04262070 | Eh |
| Nuclear Repulsion | 2196.85964994 | Eh |
| Electronic Energy | -4013.90227064 | Eh |
| One Electron Energy | -6859.50970513 | Eh |
| Two Electron Energy | 2845.60743450 | Eh |
| Potential Energy | -3628.96232003 | Eh |
| Kinetic Energy | 1811.91969933 | Eh |
| Virial Ratio | 2.00282734 | |
| Dispersion correction | -0.022680885 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.52877 | 32.21155 | -1.31722 |
| y | -16.11082 | 14.77256 | -1.33826 |
| z | 17.78648 | -15.88218 | 1.90430 |
| μ [Debye] | 6.79777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0426207 | Eh |
| Final Single Point Energy | -1817.06530158 | |
| CPCM Dielectric | -0.02314621 | Eh |
| Nuclear Repulsion | 2196.85964994 | Eh |
| Dispersion correction | -0.022680885 | Eh |
Report data
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