GENERAL INFO
| Title: | propiconazole_RR_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434793 |
| 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 | 1.732435 |
| Cl2 | C21 | 1.727549 |
| O3 | C9 | 1.425402 |
| O3 | C8 | 1.392523 |
| O4 | C8 | 1.391943 |
| O4 | C10 | 1.415520 |
| N5 | C12 | 1.437523 |
| N5 | C20 | 1.335429 |
| N5 | N6 | 1.334713 |
| N6 | C22 | 1.306948 |
| N7 | C22 | 1.348241 |
| N7 | C20 | 1.310501 |
| C8 | C13 | 1.530115 |
| C8 | C12 | 1.530607 |
| C9 | H23 | 1.093327 |
| C9 | C10 | 1.535579 |
| C9 | C11 | 1.517451 |
| C10 | H25 | 1.089678 |
| C10 | H24 | 1.096147 |
| C11 | H27 | 1.095822 |
| C11 | C14 | 1.524857 |
| C11 | H26 | 1.094739 |
| C12 | H29 | 1.088719 |
| C12 | H28 | 1.088812 |
| C13 | C16 | 1.391763 |
| C13 | C15 | 1.394108 |
| C14 | H30 | 1.092330 |
| C14 | H31 | 1.093070 |
| C14 | C17 | 1.522011 |
| C15 | C18 | 1.386907 |
| C16 | H32 | 1.081189 |
| C16 | C19 | 1.384459 |
| C17 | H35 | 1.092358 |
| C17 | H34 | 1.091276 |
| C17 | H33 | 1.091053 |
| C18 | C21 | 1.383630 |
| C18 | H36 | 1.081197 |
| C19 | H37 | 1.081037 |
| C19 | C21 | 1.383287 |
| C20 | H38 | 1.078328 |
| C22 | H39 | 1.079116 |
Solvation input
| CPCM Dielectric | -0.02373112Eh |
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 | -1817.04352601 | Eh |
| Nuclear Repulsion | 2189.99937780 | Eh |
| Electronic Energy | -4007.04290380 | Eh |
| One Electron Energy | -6845.16660692 | Eh |
| Two Electron Energy | 2838.12370311 | Eh |
| Potential Energy | -3628.96555296 | Eh |
| Kinetic Energy | 1811.92202696 | Eh |
| Virial Ratio | 2.00282656 | |
| Dispersion correction | -0.022696627 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.84356 | 19.93817 | -0.90540 |
| y | 21.17566 | -22.46949 | -1.29383 |
| z | -6.09113 | 5.28594 | -0.80520 |
| μ [Debye] | 4.50558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04352601 | Eh |
| Final Single Point Energy | -1817.06622263 | |
| CPCM Dielectric | -0.02373112 | Eh |
| Nuclear Repulsion | 2189.9993778 | Eh |
| Dispersion correction | -0.022696627 | Eh |
Report data
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