GENERAL INFO
| Title: | Pyrifluquinazon_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351730 |
| 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 | 1.373999 |
| F2 | C23 | 1.328610 |
| F3 | C23 | 1.329985 |
| F4 | C23 | 1.330771 |
| F5 | C24 | 1.328642 |
| F6 | C24 | 1.331428 |
| F7 | C24 | 1.328434 |
| O8 | C22 | 1.213777 |
| O9 | C25 | 1.210671 |
| N10 | C22 | 1.345790 |
| N10 | C15 | 1.453476 |
| N10 | N12 | 1.387441 |
| N11 | C22 | 1.417499 |
| N11 | C25 | 1.393276 |
| N11 | C16 | 1.420065 |
| N12 | H38 | 1.012983 |
| N12 | C26 | 1.466247 |
| N13 | C30 | 1.328633 |
| N13 | C32 | 1.325864 |
| C14 | C16 | 1.386221 |
| C14 | C19 | 1.382506 |
| C14 | C15 | 1.494951 |
| C15 | H34 | 1.095200 |
| C15 | H33 | 1.087519 |
| C16 | C20 | 1.386408 |
| C17 | C18 | 1.513096 |
| C17 | C21 | 1.392330 |
| C17 | C19 | 1.390798 |
| C18 | C24 | 1.549018 |
| C18 | C23 | 1.544639 |
| C19 | H35 | 1.081510 |
| C20 | C21 | 1.385312 |
| C20 | H36 | 1.079695 |
| C21 | H37 | 1.080320 |
| C25 | C28 | 1.501054 |
| C26 | H40 | 1.092477 |
| C26 | H39 | 1.091067 |
| C26 | C27 | 1.502247 |
| C27 | C29 | 1.390888 |
| C27 | C30 | 1.390023 |
| C28 | H42 | 1.087796 |
| C28 | H41 | 1.089193 |
| C28 | H43 | 1.089109 |
| C29 | H44 | 1.083940 |
| C29 | C31 | 1.383103 |
| C30 | H45 | 1.086547 |
| C31 | C32 | 1.388087 |
| C31 | H46 | 1.081688 |
| C32 | H47 | 1.084619 |
Solvation input
| CPCM Dielectric | -0.03876663Eh |
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 | -1801.67957548 | Eh |
| Nuclear Repulsion | 3616.78713988 | Eh |
| Electronic Energy | -5418.46671536 | Eh |
| One Electron Energy | -9674.20314540 | Eh |
| Two Electron Energy | 4255.73643004 | Eh |
| Potential Energy | -3596.67380418 | Eh |
| Kinetic Energy | 1794.99422870 | Eh |
| Virial Ratio | 2.00372444 | |
| Dispersion correction | -0.029912186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.92942 | 58.18183 | -1.74758 |
| y | -9.84747 | 8.01543 | -1.83204 |
| z | -2.15146 | 3.42256 | 1.27110 |
| μ [Debye] | 7.20101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67957548 | Eh |
| Final Single Point Energy | -1801.70948767 | |
| CPCM Dielectric | -0.03876663 | Eh |
| Nuclear Repulsion | 3616.78713988 | Eh |
| Dispersion correction | -0.029912186 | Eh |
Report data
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