GENERAL INFO
| Title: | propiconazole_RR_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207236 |
| 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 | 1.732220 |
| Cl2 | C21 | 1.727697 |
| O3 | C9 | 1.426612 |
| O3 | C8 | 1.396208 |
| O4 | C10 | 1.415949 |
| O4 | C8 | 1.392558 |
| N5 | C12 | 1.437726 |
| N5 | C20 | 1.335688 |
| N5 | N6 | 1.334512 |
| N6 | C22 | 1.307305 |
| N7 | C22 | 1.348151 |
| N7 | C20 | 1.310722 |
| C8 | C12 | 1.531586 |
| C8 | C13 | 1.528929 |
| C9 | C10 | 1.523337 |
| C9 | C11 | 1.513559 |
| C9 | H23 | 1.096972 |
| C10 | H24 | 1.097264 |
| C10 | H25 | 1.089036 |
| C11 | C14 | 1.523388 |
| C11 | H27 | 1.095446 |
| C11 | H26 | 1.095199 |
| C12 | H28 | 1.088841 |
| C12 | H29 | 1.088833 |
| C13 | C15 | 1.394210 |
| C13 | C16 | 1.391789 |
| C14 | C17 | 1.520738 |
| C14 | H30 | 1.094449 |
| C14 | H31 | 1.092667 |
| C15 | C18 | 1.387219 |
| C16 | C19 | 1.384401 |
| C16 | H32 | 1.081211 |
| C17 | H33 | 1.092028 |
| C17 | H34 | 1.091972 |
| C17 | H35 | 1.091015 |
| C18 | C21 | 1.383582 |
| C18 | H36 | 1.081225 |
| C19 | C21 | 1.383214 |
| C19 | H37 | 1.081055 |
| C20 | H38 | 1.078258 |
| C22 | H39 | 1.079111 |
Solvation input
| CPCM Dielectric | -0.02312627Eh |
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 | -1817.04548246 | Eh |
| Nuclear Repulsion | 2171.58373727 | Eh |
| Electronic Energy | -3988.62921973 | Eh |
| One Electron Energy | -6808.31828731 | Eh |
| Two Electron Energy | 2819.68906758 | Eh |
| Potential Energy | -3628.96470888 | Eh |
| Kinetic Energy | 1811.91922642 | Eh |
| Virial Ratio | 2.00282919 | |
| Dispersion correction | -0.021821834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.31631 | 22.46833 | -0.84798 |
| y | 21.30788 | -22.39042 | -1.08254 |
| z | -5.15055 | 4.33511 | -0.81544 |
| μ [Debye] | 4.06361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04548246 | Eh |
| Final Single Point Energy | -1817.06730429 | |
| CPCM Dielectric | -0.02312627 | Eh |
| Nuclear Repulsion | 2171.58373727 | Eh |
| Dispersion correction | -0.021821834 | Eh |
Report data
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