GENERAL INFO
| Title: | propiconazole_RS_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434587 |
| 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 | 1.731903 |
| Cl2 | C21 | 1.728427 |
| O3 | C9 | 1.425753 |
| O3 | C8 | 1.392259 |
| O4 | C8 | 1.401979 |
| O4 | C10 | 1.419643 |
| N5 | N6 | 1.334917 |
| N5 | C12 | 1.440022 |
| N5 | C20 | 1.336124 |
| N6 | C22 | 1.307466 |
| N7 | C20 | 1.310908 |
| N7 | C22 | 1.348081 |
| C8 | C13 | 1.527529 |
| C8 | C12 | 1.535216 |
| C9 | C10 | 1.521826 |
| C9 | C11 | 1.513842 |
| C9 | H23 | 1.097621 |
| C10 | H24 | 1.095820 |
| C10 | H25 | 1.090969 |
| C11 | H26 | 1.093827 |
| C11 | C14 | 1.527003 |
| C11 | H27 | 1.093995 |
| C12 | H29 | 1.090446 |
| C12 | H28 | 1.087185 |
| C13 | C16 | 1.391034 |
| C13 | C15 | 1.393024 |
| C14 | H30 | 1.092335 |
| C14 | H31 | 1.094417 |
| C14 | C17 | 1.522320 |
| C15 | C18 | 1.386286 |
| C16 | C19 | 1.384534 |
| C16 | H32 | 1.080921 |
| C17 | H34 | 1.091929 |
| C17 | H33 | 1.090779 |
| C17 | H35 | 1.091281 |
| C18 | H36 | 1.081260 |
| C18 | C21 | 1.383676 |
| C19 | C21 | 1.382669 |
| C19 | H37 | 1.081066 |
| C20 | H38 | 1.078488 |
| C22 | H39 | 1.079007 |
Solvation input
| CPCM Dielectric | -0.02402131Eh |
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 | -1817.04349435 | Eh |
| Nuclear Repulsion | 2183.89385069 | Eh |
| Electronic Energy | -4000.93734504 | Eh |
| One Electron Energy | -6833.48225397 | Eh |
| Two Electron Energy | 2832.54490893 | Eh |
| Potential Energy | -3628.95241401 | Eh |
| Kinetic Energy | 1811.90891966 | Eh |
| Virial Ratio | 2.00283379 | |
| Dispersion correction | -0.022209844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.20634 | 32.63832 | -1.56802 |
| y | -24.44632 | 22.72417 | -1.72215 |
| z | 11.80401 | -10.32803 | 1.47598 |
| μ [Debye] | 7.00865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04349435 | Eh |
| Final Single Point Energy | -1817.0657042 | |
| CPCM Dielectric | -0.02402131 | Eh |
| Nuclear Repulsion | 2183.89385069 | Eh |
| Dispersion correction | -0.022209844 | Eh |
Report data
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