GENERAL INFO
| Title: | propiconazole_RS_CONF153_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434633 |
| 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 | 1.732926 |
| Cl2 | C21 | 1.728077 |
| O3 | C8 | 1.388639 |
| O3 | C9 | 1.420995 |
| O4 | C8 | 1.399470 |
| O4 | C10 | 1.422656 |
| N5 | C12 | 1.436797 |
| N5 | C20 | 1.334998 |
| N5 | N6 | 1.332949 |
| N6 | C22 | 1.308538 |
| N7 | C22 | 1.347175 |
| N7 | C20 | 1.309658 |
| C8 | C13 | 1.530367 |
| C8 | C12 | 1.535516 |
| C9 | C10 | 1.535244 |
| C9 | C11 | 1.512321 |
| C9 | H23 | 1.097910 |
| C10 | H24 | 1.092851 |
| C10 | H25 | 1.092607 |
| C11 | H26 | 1.095283 |
| C11 | H27 | 1.094650 |
| C11 | C14 | 1.524178 |
| C12 | H28 | 1.089760 |
| C12 | H29 | 1.087597 |
| C13 | C16 | 1.391620 |
| C13 | C15 | 1.393263 |
| C14 | C17 | 1.520639 |
| C14 | H30 | 1.094307 |
| C14 | H31 | 1.092542 |
| C15 | C18 | 1.386714 |
| C16 | C19 | 1.384266 |
| C16 | H32 | 1.080365 |
| C17 | H34 | 1.091947 |
| C17 | H33 | 1.091908 |
| C17 | H35 | 1.090951 |
| C18 | H36 | 1.081092 |
| C18 | C21 | 1.383625 |
| C19 | H37 | 1.081088 |
| C19 | C21 | 1.382872 |
| C20 | H38 | 1.078770 |
| C22 | H39 | 1.078652 |
Solvation input
| CPCM Dielectric | -0.02456462Eh |
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 | -1817.04380046 | Eh |
| Nuclear Repulsion | 2195.91016720 | Eh |
| Electronic Energy | -4012.95396766 | Eh |
| One Electron Energy | -6857.47411484 | Eh |
| Two Electron Energy | 2844.52014719 | Eh |
| Potential Energy | -3628.97188992 | Eh |
| Kinetic Energy | 1811.92808946 | Eh |
| Virial Ratio | 2.00282335 | |
| Dispersion correction | -0.022415296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.41097 | 27.67377 | -0.73720 |
| y | -19.11988 | 17.37541 | -1.74447 |
| z | 18.54487 | -17.49126 | 1.05361 |
| μ [Debye] | 5.50858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04380046 | Eh |
| Final Single Point Energy | -1817.06621576 | |
| CPCM Dielectric | -0.02456462 | Eh |
| Nuclear Repulsion | 2195.9101672 | Eh |
| Dispersion correction | -0.022415296 | Eh |
Report data
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