GENERAL INFO
| Title: | Pyrifluquinazon_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351686 |
| 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 | 1.373385 |
| F2 | C23 | 1.330142 |
| F3 | C23 | 1.329170 |
| F4 | C23 | 1.329473 |
| F5 | C24 | 1.328366 |
| F6 | C24 | 1.331430 |
| F7 | C24 | 1.327146 |
| O8 | C22 | 1.213577 |
| O9 | C25 | 1.210035 |
| N10 | N12 | 1.387509 |
| N10 | C22 | 1.345393 |
| N10 | C15 | 1.453804 |
| N11 | C22 | 1.420370 |
| N11 | C25 | 1.395087 |
| N11 | C16 | 1.418826 |
| N12 | H38 | 1.013211 |
| N12 | C26 | 1.460726 |
| N13 | C30 | 1.324249 |
| N13 | C32 | 1.329649 |
| C14 | C19 | 1.383636 |
| C14 | C15 | 1.494876 |
| C14 | C16 | 1.386571 |
| C15 | H34 | 1.087045 |
| C15 | H33 | 1.094760 |
| C16 | C20 | 1.387413 |
| C17 | C18 | 1.514589 |
| C17 | C21 | 1.391121 |
| C17 | C19 | 1.391367 |
| C18 | C23 | 1.544990 |
| C18 | C24 | 1.548054 |
| C19 | H35 | 1.081069 |
| C20 | C21 | 1.384853 |
| C20 | H36 | 1.078893 |
| C21 | H37 | 1.080171 |
| C25 | C28 | 1.501159 |
| C26 | C27 | 1.500758 |
| C26 | H39 | 1.094656 |
| C26 | H40 | 1.092138 |
| C27 | C29 | 1.386726 |
| C27 | C30 | 1.392731 |
| C28 | H43 | 1.088811 |
| C28 | H42 | 1.087381 |
| C28 | H41 | 1.088683 |
| C29 | C31 | 1.387745 |
| C29 | H44 | 1.083705 |
| C30 | H45 | 1.085995 |
| C31 | C32 | 1.384218 |
| C31 | H46 | 1.081704 |
| C32 | H47 | 1.084429 |
Solvation input
| CPCM Dielectric | -0.03604400Eh |
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 | -1801.68101674 | Eh |
| Nuclear Repulsion | 3486.31268766 | Eh |
| Electronic Energy | -5287.99370440 | Eh |
| One Electron Energy | -9411.93099405 | Eh |
| Two Electron Energy | 4123.93728965 | Eh |
| Potential Energy | -3596.68142572 | Eh |
| Kinetic Energy | 1795.00040898 | Eh |
| Virial Ratio | 2.00372179 | |
| Dispersion correction | -0.026714119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.29314 | 62.59154 | -1.70161 |
| y | -17.85686 | 16.91262 | -0.94423 |
| z | -1.39123 | 1.70878 | 0.31756 |
| μ [Debye] | 5.01185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.68101674 | Eh |
| Final Single Point Energy | -1801.70773086 | |
| CPCM Dielectric | -0.036044 | Eh |
| Nuclear Repulsion | 3486.31268766 | Eh |
| Dispersion correction | -0.026714119 | Eh |
Report data
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