GENERAL INFO
| Title: | propiconazole_RR_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434825 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734281 |
| Cl2 | C21 | 1.727782 |
| O3 | C8 | 1.394685 |
| O3 | C9 | 1.424774 |
| O4 | C8 | 1.400278 |
| O4 | C10 | 1.419257 |
| N5 | N6 | 1.333472 |
| N5 | C20 | 1.336185 |
| N5 | C12 | 1.437651 |
| N6 | C22 | 1.308622 |
| N7 | C20 | 1.309912 |
| N7 | C22 | 1.347538 |
| C8 | C13 | 1.529983 |
| C8 | C12 | 1.540777 |
| C9 | C11 | 1.521561 |
| C9 | H23 | 1.092385 |
| C9 | C10 | 1.521891 |
| C10 | H25 | 1.094201 |
| C10 | H24 | 1.091244 |
| C11 | H27 | 1.094870 |
| C11 | C14 | 1.522869 |
| C11 | H26 | 1.095152 |
| C12 | H29 | 1.090318 |
| C12 | H28 | 1.087710 |
| C13 | C15 | 1.393108 |
| C13 | C16 | 1.392011 |
| C14 | H31 | 1.091838 |
| C14 | H30 | 1.094558 |
| C14 | C17 | 1.520791 |
| C15 | C18 | 1.386819 |
| C16 | C19 | 1.383921 |
| C16 | H32 | 1.079920 |
| C17 | H35 | 1.092185 |
| C17 | H34 | 1.091923 |
| C17 | H33 | 1.090993 |
| C18 | C21 | 1.383168 |
| C18 | H36 | 1.081195 |
| C19 | H37 | 1.081167 |
| C19 | C21 | 1.383069 |
| C20 | H38 | 1.079271 |
| C22 | H39 | 1.078989 |
Solvation input
| CPCM Dielectric | -0.02477864Eh |
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 | -1817.04163281 | Eh |
| Nuclear Repulsion | 2245.38026317 | Eh |
| Electronic Energy | -4062.42189599 | Eh |
| One Electron Energy | -6956.56318504 | Eh |
| Two Electron Energy | 2894.14128906 | Eh |
| Potential Energy | -3628.95799917 | Eh |
| Kinetic Energy | 1811.91636636 | Eh |
| Virial Ratio | 2.00282864 | |
| Dispersion correction | -0.024535740 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.38214 | 23.20613 | -2.17601 |
| y | 9.25716 | -8.75054 | 0.50662 |
| z | -10.21587 | 9.89316 | -0.32271 |
| μ [Debye] | 5.73785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04163281 | Eh |
| Final Single Point Energy | -1817.06616855 | |
| CPCM Dielectric | -0.02477864 | Eh |
| Nuclear Repulsion | 2245.38026317 | Eh |
| Dispersion correction | -0.024535740 | Eh |
Report data
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