GENERAL INFO
| Title: | propiconazole_RS_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206744 |
| 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 | 1.731252 |
| Cl2 | C21 | 1.728440 |
| O3 | C9 | 1.426901 |
| O3 | C8 | 1.393614 |
| O4 | C10 | 1.417744 |
| O4 | C8 | 1.395087 |
| N5 | C12 | 1.439475 |
| N5 | C20 | 1.336234 |
| N5 | N6 | 1.334998 |
| N6 | C22 | 1.307366 |
| N7 | C22 | 1.348048 |
| N7 | C20 | 1.310557 |
| C8 | C12 | 1.534447 |
| C8 | C13 | 1.528900 |
| C9 | C10 | 1.531609 |
| C9 | C11 | 1.516963 |
| C9 | H23 | 1.094932 |
| C10 | H25 | 1.094812 |
| C10 | H24 | 1.090230 |
| C11 | C14 | 1.523100 |
| C11 | H26 | 1.095959 |
| C11 | H27 | 1.094788 |
| C12 | H28 | 1.090320 |
| C12 | H29 | 1.087301 |
| C13 | C15 | 1.392881 |
| C13 | C16 | 1.391400 |
| C14 | C17 | 1.521207 |
| C14 | H30 | 1.094470 |
| C14 | H31 | 1.092528 |
| C15 | C18 | 1.386498 |
| C16 | C19 | 1.384373 |
| C16 | H32 | 1.081051 |
| C17 | H33 | 1.092006 |
| C17 | H34 | 1.091998 |
| C17 | H35 | 1.090946 |
| C18 | C21 | 1.383489 |
| C18 | H36 | 1.081210 |
| C19 | C21 | 1.382766 |
| C19 | H37 | 1.081075 |
| C20 | H38 | 1.078526 |
| C22 | H39 | 1.079056 |
Solvation input
| CPCM Dielectric | -0.02324122Eh |
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 | -1817.04406437 | Eh |
| Nuclear Repulsion | 2186.40794388 | Eh |
| Electronic Energy | -4003.45200825 | Eh |
| One Electron Energy | -6838.57637187 | Eh |
| Two Electron Energy | 2835.12436361 | Eh |
| Potential Energy | -3628.95677571 | Eh |
| Kinetic Energy | 1811.91271134 | Eh |
| Virial Ratio | 2.00283201 | |
| Dispersion correction | -0.022193203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.69896 | 33.61550 | -1.08346 |
| y | -17.60699 | 16.21827 | -1.38872 |
| z | 18.23307 | -16.36485 | 1.86822 |
| μ [Debye] | 6.52637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04406437 | Eh |
| Final Single Point Energy | -1817.06625758 | |
| CPCM Dielectric | -0.02324122 | Eh |
| Nuclear Repulsion | 2186.40794388 | Eh |
| Dispersion correction | -0.022193203 | Eh |
Report data
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