GENERAL INFO
| Title: | propiconazole_RR_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434853 |
| 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 | 1.732563 |
| Cl2 | C21 | 1.727823 |
| O3 | C9 | 1.424502 |
| O3 | C8 | 1.391090 |
| O4 | C8 | 1.402112 |
| O4 | C10 | 1.419972 |
| N5 | C12 | 1.437758 |
| N5 | N6 | 1.334208 |
| N5 | C20 | 1.335656 |
| N6 | C22 | 1.307341 |
| N7 | C20 | 1.310742 |
| N7 | C22 | 1.347891 |
| C8 | C13 | 1.528985 |
| C8 | C12 | 1.535244 |
| C9 | H23 | 1.091689 |
| C9 | C10 | 1.522121 |
| C9 | C11 | 1.521979 |
| C10 | H25 | 1.094039 |
| C10 | H24 | 1.091234 |
| C11 | H26 | 1.094122 |
| C11 | C14 | 1.524810 |
| C11 | H27 | 1.095252 |
| C12 | H28 | 1.089949 |
| C12 | H29 | 1.087719 |
| C13 | C16 | 1.391935 |
| C13 | C15 | 1.393693 |
| C14 | C17 | 1.521850 |
| C14 | H31 | 1.092748 |
| C14 | H30 | 1.092055 |
| C15 | C18 | 1.387246 |
| C16 | H32 | 1.080423 |
| C16 | C19 | 1.384171 |
| C17 | H33 | 1.091104 |
| C17 | H34 | 1.091827 |
| C17 | H35 | 1.090972 |
| C18 | C21 | 1.383153 |
| C18 | H36 | 1.081121 |
| C19 | H37 | 1.080982 |
| C19 | C21 | 1.383434 |
| C20 | H38 | 1.078110 |
| C22 | H39 | 1.078887 |
Solvation input
| CPCM Dielectric | -0.02481576Eh |
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 | -1817.04283453 | Eh |
| Nuclear Repulsion | 2197.27958188 | Eh |
| Electronic Energy | -4014.32241641 | Eh |
| One Electron Energy | -6860.04491589 | Eh |
| Two Electron Energy | 2845.72249949 | Eh |
| Potential Energy | -3628.95869508 | Eh |
| Kinetic Energy | 1811.91586056 | Eh |
| Virial Ratio | 2.00282959 | |
| Dispersion correction | -0.023222927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.99522 | 19.53298 | -0.46224 |
| y | 20.14960 | -21.00443 | -0.85483 |
| z | -7.00181 | 5.41897 | -1.58284 |
| μ [Debye] | 4.72102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04283453 | Eh |
| Final Single Point Energy | -1817.06605745 | |
| CPCM Dielectric | -0.02481576 | Eh |
| Nuclear Repulsion | 2197.27958188 | Eh |
| Dispersion correction | -0.023222927 | Eh |
Report data
This HTML file
