GENERAL INFO
| Title: | propiconazole_RR_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207229 |
| 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 | 1.732791 |
| Cl2 | C21 | 1.727601 |
| O3 | C9 | 1.427923 |
| O3 | C8 | 1.398077 |
| O4 | C10 | 1.414205 |
| O4 | C8 | 1.392573 |
| N5 | C12 | 1.437804 |
| N5 | C20 | 1.335608 |
| N5 | N6 | 1.334642 |
| N6 | C22 | 1.307318 |
| N7 | C22 | 1.348268 |
| N7 | C20 | 1.310425 |
| C8 | C12 | 1.532186 |
| C8 | C13 | 1.529086 |
| C9 | C10 | 1.522759 |
| C9 | C11 | 1.514227 |
| C9 | H23 | 1.096892 |
| C10 | H24 | 1.098153 |
| C10 | H25 | 1.088827 |
| C11 | C14 | 1.525059 |
| C11 | H27 | 1.095116 |
| C11 | H26 | 1.093857 |
| C12 | H28 | 1.088855 |
| C12 | H29 | 1.088709 |
| C13 | C15 | 1.394466 |
| C13 | C16 | 1.391901 |
| C14 | C17 | 1.520506 |
| C14 | H30 | 1.094494 |
| C14 | H31 | 1.094171 |
| C15 | C18 | 1.387284 |
| C16 | C19 | 1.384290 |
| C16 | H32 | 1.080494 |
| C17 | H35 | 1.091728 |
| C17 | H34 | 1.091703 |
| C17 | H33 | 1.090756 |
| C18 | C21 | 1.383374 |
| C18 | H36 | 1.081108 |
| C19 | C21 | 1.383234 |
| C19 | H37 | 1.081014 |
| C20 | H38 | 1.078509 |
| C22 | H39 | 1.079126 |
Solvation input
| CPCM Dielectric | -0.02392755Eh |
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 | -1817.04622190 | Eh |
| Nuclear Repulsion | 2147.31617811 | Eh |
| Electronic Energy | -3964.36240001 | Eh |
| One Electron Energy | -6759.82884058 | Eh |
| Two Electron Energy | 2795.46644057 | Eh |
| Potential Energy | -3628.96189444 | Eh |
| Kinetic Energy | 1811.91567255 | Eh |
| Virial Ratio | 2.00283156 | |
| Dispersion correction | -0.021274239 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.38578 | 32.32280 | -1.06299 |
| y | 20.22590 | -21.32225 | -1.09635 |
| z | 8.23185 | -8.63406 | -0.40221 |
| μ [Debye] | 4.01388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0462219 | Eh |
| Final Single Point Energy | -1817.06749614 | |
| CPCM Dielectric | -0.02392755 | Eh |
| Nuclear Repulsion | 2147.31617811 | Eh |
| Dispersion correction | -0.021274239 | Eh |
Report data
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