GENERAL INFO
| Title: | propiconazole_RR_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434823 |
| 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 | 1.731598 |
| Cl2 | C21 | 1.728583 |
| O3 | C8 | 1.392443 |
| O3 | C9 | 1.425609 |
| O4 | C10 | 1.418638 |
| O4 | C8 | 1.396720 |
| N5 | C12 | 1.438873 |
| N5 | N6 | 1.334913 |
| N5 | C20 | 1.336649 |
| N6 | C22 | 1.307601 |
| N7 | C22 | 1.348308 |
| N7 | C20 | 1.310721 |
| C8 | C13 | 1.529658 |
| C8 | C12 | 1.532874 |
| C9 | H23 | 1.094083 |
| C9 | C10 | 1.539401 |
| C9 | C11 | 1.519016 |
| C10 | H24 | 1.096109 |
| C10 | H25 | 1.089594 |
| C11 | H27 | 1.094986 |
| C11 | H26 | 1.093418 |
| C11 | C14 | 1.524507 |
| C12 | H29 | 1.090256 |
| C12 | H28 | 1.087348 |
| C13 | C15 | 1.393081 |
| C13 | C16 | 1.391132 |
| C14 | H30 | 1.094716 |
| C14 | C17 | 1.520870 |
| C14 | H31 | 1.094016 |
| C15 | C18 | 1.386071 |
| C16 | C19 | 1.384643 |
| C16 | H32 | 1.081015 |
| C17 | H34 | 1.090783 |
| C17 | H35 | 1.091739 |
| C17 | H33 | 1.091756 |
| C18 | H36 | 1.081257 |
| C18 | C21 | 1.383863 |
| C19 | H37 | 1.081035 |
| C19 | C21 | 1.382531 |
| C20 | H38 | 1.078677 |
| C22 | H39 | 1.079001 |
Solvation input
| CPCM Dielectric | -0.02371024Eh |
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 | -1817.04347613 | Eh |
| Nuclear Repulsion | 2213.23856670 | Eh |
| Electronic Energy | -4030.28204283 | Eh |
| One Electron Energy | -6892.18922950 | Eh |
| Two Electron Energy | 2861.90718668 | Eh |
| Potential Energy | -3628.95043929 | Eh |
| Kinetic Energy | 1811.90696317 | Eh |
| Virial Ratio | 2.00283487 | |
| Dispersion correction | -0.023244202 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.74556 | 27.49150 | -2.25406 |
| y | 9.96747 | -9.41430 | 0.55318 |
| z | -13.67978 | 12.70836 | -0.97141 |
| μ [Debye] | 6.39526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04347613 | Eh |
| Final Single Point Energy | -1817.06672033 | |
| CPCM Dielectric | -0.02371024 | Eh |
| Nuclear Repulsion | 2213.2385667 | Eh |
| Dispersion correction | -0.023244202 | Eh |
Report data
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