GENERAL INFO
| Title: | Pyrifluquinazon_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351725 |
| 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 | 1.373562 |
| F2 | C23 | 1.328929 |
| F3 | C23 | 1.331077 |
| F4 | C23 | 1.329253 |
| F5 | C24 | 1.327478 |
| F6 | C24 | 1.329400 |
| F7 | C24 | 1.332533 |
| O8 | C22 | 1.213064 |
| O9 | C25 | 1.210467 |
| N10 | C22 | 1.347247 |
| N10 | C15 | 1.454331 |
| N10 | N12 | 1.383236 |
| N11 | C16 | 1.420411 |
| N11 | C22 | 1.419920 |
| N11 | C25 | 1.396288 |
| N12 | H38 | 1.013528 |
| N12 | C26 | 1.461702 |
| N13 | C32 | 1.329353 |
| N13 | C30 | 1.325361 |
| C14 | C16 | 1.385918 |
| C14 | C19 | 1.382750 |
| C14 | C15 | 1.493810 |
| C15 | H33 | 1.095590 |
| C15 | H34 | 1.086195 |
| C16 | C20 | 1.386946 |
| C17 | C18 | 1.512850 |
| C17 | C21 | 1.392186 |
| C17 | C19 | 1.390808 |
| C18 | C23 | 1.546743 |
| C18 | C24 | 1.547661 |
| C19 | H35 | 1.081488 |
| C20 | C21 | 1.384514 |
| C20 | H36 | 1.079740 |
| C21 | H37 | 1.080315 |
| C25 | C28 | 1.499810 |
| C26 | H39 | 1.091770 |
| C26 | C27 | 1.500592 |
| C26 | H40 | 1.094459 |
| C27 | C29 | 1.387762 |
| C27 | C30 | 1.391911 |
| C28 | H42 | 1.087731 |
| C28 | H43 | 1.089210 |
| C28 | H41 | 1.089472 |
| C29 | H44 | 1.083769 |
| C29 | C31 | 1.386601 |
| C30 | H45 | 1.086277 |
| C31 | H46 | 1.081118 |
| C31 | C32 | 1.384789 |
| C32 | H47 | 1.084186 |
Solvation input
| CPCM Dielectric | -0.03497328Eh |
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 | -1801.68022337 | Eh |
| Nuclear Repulsion | 3672.52492450 | Eh |
| Electronic Energy | -5474.20514787 | Eh |
| One Electron Energy | -9784.87368776 | Eh |
| Two Electron Energy | 4310.66853989 | Eh |
| Potential Energy | -3596.68695485 | Eh |
| Kinetic Energy | 1795.00673148 | Eh |
| Virial Ratio | 2.00371781 | |
| Dispersion correction | -0.032019408 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.31220 | 53.55710 | -1.75509 |
| y | -5.81591 | 5.39092 | -0.42499 |
| z | 1.74124 | -1.81484 | -0.07361 |
| μ [Debye] | 4.59382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68022337 | Eh |
| Final Single Point Energy | -1801.71224278 | |
| CPCM Dielectric | -0.03497328 | Eh |
| Nuclear Repulsion | 3672.5249245 | Eh |
| Dispersion correction | -0.032019408 | Eh |
Report data
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