GENERAL INFO
| Title: | Pyrifluquinazon_CONF162_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351728 |
| 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 | 1.373192 |
| F2 | C23 | 1.330526 |
| F3 | C23 | 1.328367 |
| F4 | C23 | 1.329792 |
| F5 | C24 | 1.329002 |
| F6 | C24 | 1.331177 |
| F7 | C24 | 1.327661 |
| O8 | C22 | 1.213585 |
| O9 | C25 | 1.210537 |
| N10 | N12 | 1.384036 |
| N10 | C22 | 1.346730 |
| N10 | C15 | 1.453520 |
| N11 | C25 | 1.396685 |
| N11 | C22 | 1.417612 |
| N11 | C16 | 1.419527 |
| N12 | H38 | 1.014409 |
| N12 | C26 | 1.461611 |
| N13 | C30 | 1.324754 |
| N13 | C32 | 1.329116 |
| C14 | C19 | 1.384809 |
| C14 | C15 | 1.494821 |
| C14 | C16 | 1.385540 |
| C15 | H34 | 1.087449 |
| C15 | H33 | 1.095744 |
| C16 | C20 | 1.387581 |
| C17 | C18 | 1.513212 |
| C17 | C21 | 1.393273 |
| C17 | C19 | 1.389467 |
| C18 | C23 | 1.544063 |
| C18 | C24 | 1.550608 |
| C19 | H35 | 1.081277 |
| C20 | C21 | 1.383700 |
| C20 | H36 | 1.079406 |
| C21 | H37 | 1.080168 |
| C25 | C28 | 1.499952 |
| C26 | H39 | 1.095303 |
| C26 | C27 | 1.500398 |
| C26 | H40 | 1.092782 |
| C27 | C29 | 1.387498 |
| C27 | C30 | 1.393060 |
| C28 | H41 | 1.088836 |
| C28 | H43 | 1.087741 |
| C28 | H42 | 1.089406 |
| C29 | H44 | 1.083540 |
| C29 | C31 | 1.386832 |
| C30 | H45 | 1.085563 |
| C31 | H46 | 1.081560 |
| C31 | C32 | 1.384312 |
| C32 | H47 | 1.084388 |
Solvation input
| CPCM Dielectric | -0.03617537Eh |
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 | -1801.68161600 | Eh |
| Nuclear Repulsion | 3394.29927994 | Eh |
| Electronic Energy | -5195.98089594 | Eh |
| One Electron Energy | -9227.94081096 | Eh |
| Two Electron Energy | 4031.95991502 | Eh |
| Potential Energy | -3596.67093365 | Eh |
| Kinetic Energy | 1794.98931766 | Eh |
| Virial Ratio | 2.00372832 | |
| Dispersion correction | -0.024508657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.46323 | 63.44543 | -1.01780 |
| y | -22.25594 | 21.56429 | -0.69166 |
| z | 4.15299 | -3.66915 | 0.48384 |
| μ [Debye] | 3.36096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1801.681616 | Eh |
| Final Single Point Energy | -1801.70612465 | |
| CPCM Dielectric | -0.03617537 | Eh |
| Nuclear Repulsion | 3394.29927994 | Eh |
| Dispersion correction | -0.024508657 | Eh |
Report data
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