GENERAL INFO
| Title: | Acynonapyr_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348530 |
| 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 | 1.342910 |
| F2 | C32 | 1.343557 |
| F3 | C32 | 1.336322 |
| F4 | C33 | 1.336724 |
| F5 | C33 | 1.339625 |
| F6 | C33 | 1.343053 |
| O7 | C20 | 1.343711 |
| O7 | C16 | 1.431860 |
| O8 | C21 | 1.338096 |
| O8 | N10 | 1.421058 |
| O9 | C31 | 1.424657 |
| O9 | C22 | 1.348120 |
| N10 | C13 | 1.463234 |
| N10 | C12 | 1.465991 |
| N11 | C29 | 1.330599 |
| N11 | C21 | 1.313759 |
| C12 | C17 | 1.531192 |
| C12 | H36 | 1.091140 |
| C12 | C14 | 1.533507 |
| C13 | H37 | 1.091804 |
| C13 | C18 | 1.530390 |
| C13 | C15 | 1.535659 |
| C14 | H38 | 1.093352 |
| C14 | H39 | 1.092158 |
| C14 | C16 | 1.521074 |
| C15 | H41 | 1.093351 |
| C15 | H40 | 1.091975 |
| C15 | C16 | 1.525442 |
| C16 | H42 | 1.090935 |
| C17 | H43 | 1.091524 |
| C17 | C19 | 1.527702 |
| C17 | H44 | 1.092564 |
| C18 | H46 | 1.091700 |
| C18 | H45 | 1.092446 |
| C18 | C19 | 1.527188 |
| C19 | H48 | 1.091781 |
| C19 | H47 | 1.090403 |
| C20 | C23 | 1.384540 |
| C20 | C22 | 1.413614 |
| C21 | C24 | 1.401055 |
| C22 | C25 | 1.380443 |
| C23 | H49 | 1.080631 |
| C23 | C26 | 1.391378 |
| C24 | C28 | 1.371365 |
| C24 | H50 | 1.081317 |
| C25 | H51 | 1.082136 |
| C25 | C27 | 1.398106 |
| C26 | H52 | 1.080689 |
| C26 | C27 | 1.379149 |
| C27 | C32 | 1.490451 |
| C28 | H53 | 1.082516 |
| C28 | C30 | 1.398453 |
| C29 | H54 | 1.082700 |
| C29 | C30 | 1.380195 |
| C30 | C33 | 1.489284 |
| C31 | H56 | 1.093904 |
| C31 | H55 | 1.090652 |
| C31 | C34 | 1.517366 |
| C34 | H58 | 1.092930 |
| C34 | H57 | 1.092988 |
| C34 | C35 | 1.521269 |
| C35 | H60 | 1.090003 |
| C35 | H61 | 1.091642 |
| C35 | H59 | 1.090638 |
Solvation input
| CPCM Dielectric | -0.03658423Eh |
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 | -1864.66480163 | Eh |
| Nuclear Repulsion | 3801.12187466 | Eh |
| Electronic Energy | -5665.78667629 | Eh |
| One Electron Energy | -10121.52087460 | Eh |
| Two Electron Energy | 4455.73419831 | Eh |
| Potential Energy | -3722.01443598 | Eh |
| Kinetic Energy | 1857.34963435 | Eh |
| Virial Ratio | 2.00393850 | |
| Dispersion correction | -0.031845167 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.07375 | -13.81324 | 0.26050 |
| y | 3.72883 | -3.87719 | -0.14836 |
| z | -7.41890 | 7.30601 | -0.11289 |
| μ [Debye] | 0.81424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66480163 | Eh |
| Final Single Point Energy | -1864.6966468 | |
| CPCM Dielectric | -0.03658423 | Eh |
| Nuclear Repulsion | 3801.12187466 | Eh |
| Dispersion correction | -0.031845167 | Eh |
Report data
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