GENERAL INFO
| Title: | Pyrifluquinazon_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351716 |
| 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 | 1.372456 |
| F2 | C23 | 1.329648 |
| F3 | C23 | 1.330102 |
| F4 | C23 | 1.330277 |
| F5 | C24 | 1.328839 |
| F6 | C24 | 1.332489 |
| F7 | C24 | 1.327320 |
| O8 | C22 | 1.213811 |
| O9 | C25 | 1.210614 |
| N10 | C15 | 1.453002 |
| N10 | C22 | 1.345468 |
| N10 | N12 | 1.386259 |
| N11 | C25 | 1.393776 |
| N11 | C22 | 1.419476 |
| N11 | C16 | 1.419200 |
| N12 | H38 | 1.013626 |
| N12 | C26 | 1.465608 |
| N13 | C30 | 1.324119 |
| N13 | C32 | 1.329655 |
| C14 | C19 | 1.381657 |
| C14 | C16 | 1.386671 |
| C14 | C15 | 1.494252 |
| C15 | H33 | 1.095273 |
| C15 | H34 | 1.087648 |
| C16 | C20 | 1.386490 |
| C17 | C19 | 1.390855 |
| C17 | C21 | 1.391428 |
| C17 | C18 | 1.511540 |
| C18 | C23 | 1.546669 |
| C18 | C24 | 1.546584 |
| C19 | H35 | 1.080836 |
| C20 | C21 | 1.385389 |
| C20 | H36 | 1.079642 |
| C21 | H37 | 1.080557 |
| C25 | C28 | 1.500088 |
| C26 | C27 | 1.502216 |
| C26 | H40 | 1.090955 |
| C26 | H39 | 1.092544 |
| C27 | C30 | 1.392108 |
| C27 | C29 | 1.388659 |
| C28 | H43 | 1.087870 |
| C28 | H41 | 1.089544 |
| C28 | H42 | 1.089176 |
| C29 | C31 | 1.387493 |
| C29 | H44 | 1.084100 |
| C30 | H45 | 1.086429 |
| C31 | H46 | 1.081744 |
| C31 | C32 | 1.384559 |
| C32 | H47 | 1.084322 |
Solvation input
| CPCM Dielectric | -0.03980694Eh |
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 | -1801.67917985 | Eh |
| Nuclear Repulsion | 3637.57228724 | Eh |
| Electronic Energy | -5439.25146709 | Eh |
| One Electron Energy | -9714.08679134 | Eh |
| Two Electron Energy | 4274.83532425 | Eh |
| Potential Energy | -3596.68739871 | Eh |
| Kinetic Energy | 1795.00821886 | Eh |
| Virial Ratio | 2.00371640 | |
| Dispersion correction | -0.030594930 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.47360 | 54.79374 | 0.32014 |
| y | -7.97442 | 7.75515 | -0.21928 |
| z | 1.88652 | -3.91210 | -2.02558 |
| μ [Debye] | 5.24224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67917985 | Eh |
| Final Single Point Energy | -1801.70977478 | |
| CPCM Dielectric | -0.03980694 | Eh |
| Nuclear Repulsion | 3637.57228724 | Eh |
| Dispersion correction | -0.030594930 | Eh |
Report data
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