GENERAL INFO
| Title: | Pyrifluquinazon_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351702 |
| 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 | 1.373056 |
| F2 | C23 | 1.330585 |
| F3 | C23 | 1.328427 |
| F4 | C23 | 1.329307 |
| F5 | C24 | 1.327301 |
| F6 | C24 | 1.329252 |
| F7 | C24 | 1.331739 |
| O8 | C22 | 1.214586 |
| O9 | C25 | 1.210157 |
| N10 | C22 | 1.344666 |
| N10 | C15 | 1.453791 |
| N10 | N12 | 1.385822 |
| N11 | C22 | 1.417149 |
| N11 | C25 | 1.393672 |
| N11 | C16 | 1.418142 |
| N12 | C26 | 1.465987 |
| N12 | H38 | 1.012707 |
| N13 | C32 | 1.329521 |
| N13 | C30 | 1.324658 |
| C14 | C16 | 1.385435 |
| C14 | C19 | 1.383426 |
| C14 | C15 | 1.495743 |
| C15 | H34 | 1.087940 |
| C15 | H33 | 1.095431 |
| C16 | C20 | 1.386837 |
| C17 | C18 | 1.511622 |
| C17 | C21 | 1.392620 |
| C17 | C19 | 1.389622 |
| C18 | C23 | 1.544316 |
| C18 | C24 | 1.548378 |
| C19 | H35 | 1.081259 |
| C20 | C21 | 1.383775 |
| C20 | H36 | 1.079342 |
| C21 | H37 | 1.080270 |
| C25 | C28 | 1.499840 |
| C26 | C27 | 1.502466 |
| C26 | H39 | 1.092391 |
| C26 | H40 | 1.090995 |
| C27 | C30 | 1.392088 |
| C27 | C29 | 1.388605 |
| C28 | H41 | 1.087457 |
| C28 | H42 | 1.089126 |
| C28 | H43 | 1.088782 |
| C29 | C31 | 1.386927 |
| C29 | H44 | 1.083982 |
| C30 | H45 | 1.086353 |
| C31 | H46 | 1.081840 |
| C31 | C32 | 1.384674 |
| C32 | H47 | 1.084465 |
Solvation input
| CPCM Dielectric | -0.03960361Eh |
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 | -1801.67958628 | Eh |
| Nuclear Repulsion | 3611.31882225 | Eh |
| Electronic Energy | -5412.99840853 | Eh |
| One Electron Energy | -9661.87767040 | Eh |
| Two Electron Energy | 4248.87926187 | Eh |
| Potential Energy | -3596.69611211 | Eh |
| Kinetic Energy | 1795.01652583 | Eh |
| Virial Ratio | 2.00371198 | |
| Dispersion correction | -0.030067688 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.56625 | 56.58138 | 0.01513 |
| y | -10.44389 | 9.72736 | -0.71653 |
| z | 3.23222 | -5.17128 | -1.93906 |
| μ [Debye] | 5.25458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.67958628 | Eh |
| Final Single Point Energy | -1801.70965397 | |
| CPCM Dielectric | -0.03960361 | Eh |
| Nuclear Repulsion | 3611.31882225 | Eh |
| Dispersion correction | -0.030067688 | Eh |
Report data
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