GENERAL INFO
| Title: | Acynonapyr_CONF463_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348558 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.342672 |
| F2 | C32 | 1.342631 |
| F3 | C32 | 1.336502 |
| F4 | C33 | 1.340872 |
| F5 | C33 | 1.342386 |
| F6 | C33 | 1.336066 |
| O7 | C20 | 1.343706 |
| O7 | C16 | 1.432203 |
| O8 | C21 | 1.343342 |
| O8 | N10 | 1.414905 |
| O9 | C22 | 1.347956 |
| O9 | C31 | 1.424221 |
| N10 | C12 | 1.462692 |
| N10 | C13 | 1.465474 |
| N11 | C29 | 1.326057 |
| N11 | C21 | 1.319082 |
| C12 | C17 | 1.530565 |
| C12 | H36 | 1.091999 |
| C12 | C14 | 1.534423 |
| C13 | C18 | 1.530459 |
| C13 | H37 | 1.092835 |
| C13 | C15 | 1.533842 |
| C14 | H38 | 1.093436 |
| C14 | H39 | 1.091845 |
| C14 | C16 | 1.525401 |
| C15 | H40 | 1.092077 |
| C15 | H41 | 1.093254 |
| C15 | C16 | 1.521485 |
| C16 | H42 | 1.090531 |
| C17 | H44 | 1.092354 |
| C17 | C19 | 1.527033 |
| C17 | H43 | 1.091448 |
| C18 | H46 | 1.091345 |
| C18 | H45 | 1.092632 |
| C18 | C19 | 1.527333 |
| C19 | H48 | 1.091646 |
| C19 | H47 | 1.090160 |
| C20 | C23 | 1.384290 |
| C20 | C22 | 1.413666 |
| C21 | C24 | 1.395061 |
| C22 | C25 | 1.381017 |
| C23 | C26 | 1.391559 |
| C23 | H49 | 1.080682 |
| C24 | C28 | 1.376527 |
| C24 | H50 | 1.077734 |
| C25 | H51 | 1.082224 |
| C25 | C27 | 1.398130 |
| C26 | H52 | 1.080555 |
| C26 | C27 | 1.379288 |
| C27 | C32 | 1.491616 |
| C28 | C30 | 1.392814 |
| C28 | H53 | 1.081794 |
| C29 | C30 | 1.382607 |
| C29 | H54 | 1.082541 |
| C30 | C33 | 1.488999 |
| C31 | H56 | 1.090670 |
| C31 | H55 | 1.095114 |
| C31 | C34 | 1.517722 |
| C34 | H57 | 1.092433 |
| C34 | H58 | 1.092448 |
| C34 | C35 | 1.521223 |
| C35 | H61 | 1.091082 |
| C35 | H59 | 1.089416 |
| C35 | H60 | 1.091133 |
Solvation input
| CPCM Dielectric | -0.03856419Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.66657946 | Eh |
| Nuclear Repulsion | 3767.63261098 | Eh |
| Electronic Energy | -5632.29919044 | Eh |
| One Electron Energy | -10054.27379225 | Eh |
| Two Electron Energy | 4421.97460180 | Eh |
| Potential Energy | -3722.03296465 | Eh |
| Kinetic Energy | 1857.36638519 | Eh |
| Virial Ratio | 2.00393040 | |
| Dispersion correction | -0.031481384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.16101 | -19.50145 | -0.34044 |
| y | 13.19010 | -11.08801 | 2.10209 |
| z | -6.89460 | 7.31853 | 0.42393 |
| μ [Debye] | 5.51893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66657946 | Eh |
| Final Single Point Energy | -1864.69806084 | |
| CPCM Dielectric | -0.03856419 | Eh |
| Nuclear Repulsion | 3767.63261098 | Eh |
| Dispersion correction | -0.031481384 | Eh |
Report data
This HTML file
