GENERAL INFO
| Title: | Pyrifluquinazon_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351715 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H15F7N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C18 | 1.374127 |
| F2 | C23 | 1.331536 |
| F3 | C23 | 1.329006 |
| F4 | C23 | 1.327147 |
| F5 | C24 | 1.328196 |
| F6 | C24 | 1.330362 |
| F7 | C24 | 1.329721 |
| O8 | C22 | 1.213074 |
| O9 | C25 | 1.209391 |
| N10 | N12 | 1.383559 |
| N10 | C22 | 1.345950 |
| N10 | C15 | 1.453589 |
| N11 | C16 | 1.420434 |
| N11 | C22 | 1.418264 |
| N11 | C25 | 1.397416 |
| N12 | C26 | 1.466733 |
| N12 | H38 | 1.014060 |
| N13 | C30 | 1.325357 |
| N13 | C32 | 1.329384 |
| C14 | C19 | 1.382963 |
| C14 | C16 | 1.386721 |
| C14 | C15 | 1.493997 |
| C15 | H34 | 1.095652 |
| C15 | H33 | 1.086471 |
| C16 | C20 | 1.387039 |
| C17 | C18 | 1.513741 |
| C17 | C21 | 1.391010 |
| C17 | C19 | 1.391793 |
| C18 | C23 | 1.548599 |
| C18 | C24 | 1.543197 |
| C19 | H35 | 1.081144 |
| C20 | C21 | 1.385216 |
| C20 | H36 | 1.079171 |
| C21 | H37 | 1.080067 |
| C25 | C28 | 1.500388 |
| C26 | H39 | 1.093063 |
| C26 | H40 | 1.092520 |
| C26 | C27 | 1.499673 |
| C27 | C30 | 1.392049 |
| C27 | C29 | 1.388081 |
| C28 | H43 | 1.087669 |
| C28 | H42 | 1.088999 |
| C28 | H41 | 1.088609 |
| C29 | H44 | 1.083504 |
| C29 | C31 | 1.386115 |
| C30 | H45 | 1.086038 |
| C31 | H46 | 1.081619 |
| C31 | C32 | 1.384470 |
| C32 | H47 | 1.083840 |
Solvation input
| CPCM Dielectric | -0.03507241Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1801.67718669 | Eh |
| Nuclear Repulsion | 3684.63727831 | Eh |
| Electronic Energy | -5486.31446501 | Eh |
| One Electron Energy | -9810.15200245 | Eh |
| Two Electron Energy | 4323.83753745 | Eh |
| Potential Energy | -3596.69102789 | Eh |
| Kinetic Energy | 1795.01384120 | Eh |
| Virial Ratio | 2.00371214 | |
| Dispersion correction | -0.031906927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.81485 | 54.81528 | -1.99957 |
| y | -6.20609 | 5.71998 | -0.48611 |
| z | 0.87428 | 0.37385 | 1.24813 |
| μ [Debye] | 6.11745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67718669 | Eh |
| Final Single Point Energy | -1801.70909362 | |
| CPCM Dielectric | -0.03507241 | Eh |
| Nuclear Repulsion | 3684.63727831 | Eh |
| Dispersion correction | -0.031906927 | Eh |
Report data
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