GENERAL INFO
| Title: | propiconazole_RR_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434815 |
| 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 | 1.732725 |
| Cl2 | C21 | 1.727926 |
| O3 | C9 | 1.424202 |
| O3 | C8 | 1.390355 |
| O4 | C8 | 1.402260 |
| O4 | C10 | 1.420550 |
| N5 | C12 | 1.437840 |
| N5 | N6 | 1.334305 |
| N5 | C20 | 1.335950 |
| N6 | C22 | 1.307343 |
| N7 | C20 | 1.310726 |
| N7 | C22 | 1.348226 |
| C8 | C13 | 1.529210 |
| C8 | C12 | 1.534111 |
| C9 | C11 | 1.521300 |
| C9 | H23 | 1.092385 |
| C9 | C10 | 1.522615 |
| C10 | H25 | 1.093788 |
| C10 | H24 | 1.091408 |
| C11 | C14 | 1.522507 |
| C11 | H27 | 1.094959 |
| C11 | H26 | 1.095214 |
| C12 | H28 | 1.090025 |
| C12 | H29 | 1.087412 |
| C13 | C15 | 1.393681 |
| C13 | C16 | 1.391869 |
| C14 | H30 | 1.094537 |
| C14 | C17 | 1.520847 |
| C14 | H31 | 1.091861 |
| C15 | C18 | 1.387043 |
| C16 | C19 | 1.384239 |
| C16 | H32 | 1.080559 |
| C17 | H34 | 1.092248 |
| C17 | H33 | 1.092169 |
| C17 | H35 | 1.090930 |
| C18 | H36 | 1.081177 |
| C18 | C21 | 1.383163 |
| C19 | C21 | 1.383456 |
| C19 | H37 | 1.081117 |
| C20 | H38 | 1.078650 |
| C22 | H39 | 1.079170 |
Solvation input
| CPCM Dielectric | -0.02475073Eh |
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 | -1817.04369105 | Eh |
| Nuclear Repulsion | 2202.54565328 | Eh |
| Electronic Energy | -4019.58934433 | Eh |
| One Electron Energy | -6870.51960702 | Eh |
| Two Electron Energy | 2850.93026269 | Eh |
| Potential Energy | -3628.95889957 | Eh |
| Kinetic Energy | 1811.91520852 | Eh |
| Virial Ratio | 2.00283042 | |
| Dispersion correction | -0.023453754 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.70910 | 18.11176 | -0.59734 |
| y | 16.03063 | -16.86312 | -0.83250 |
| z | -8.67209 | 7.11627 | -1.55581 |
| μ [Debye] | 4.73514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04369105 | Eh |
| Final Single Point Energy | -1817.06714481 | |
| CPCM Dielectric | -0.02475073 | Eh |
| Nuclear Repulsion | 2202.54565328 | Eh |
| Dispersion correction | -0.023453754 | Eh |
Report data
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