GENERAL INFO
| Title: | Acynonapyr_CONF136_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348583 |
| 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 | 1.342753 |
| F2 | C32 | 1.336548 |
| F3 | C32 | 1.343466 |
| F4 | C33 | 1.335645 |
| F5 | C33 | 1.340858 |
| F6 | C33 | 1.342995 |
| O7 | C20 | 1.343438 |
| O7 | C16 | 1.433041 |
| O8 | N10 | 1.419096 |
| O8 | C21 | 1.339096 |
| O9 | C22 | 1.344377 |
| O9 | C31 | 1.423109 |
| N10 | C13 | 1.465755 |
| N10 | C12 | 1.464700 |
| N11 | C29 | 1.332193 |
| N11 | C21 | 1.313261 |
| C12 | C14 | 1.534937 |
| C12 | H36 | 1.091916 |
| C12 | C17 | 1.530557 |
| C13 | C18 | 1.530297 |
| C13 | H37 | 1.091399 |
| C13 | C15 | 1.533158 |
| C14 | H39 | 1.091986 |
| C14 | C16 | 1.522014 |
| C14 | H38 | 1.092961 |
| C15 | H41 | 1.093394 |
| C15 | H40 | 1.091933 |
| C15 | C16 | 1.525727 |
| C16 | H42 | 1.090459 |
| C17 | H43 | 1.091442 |
| C17 | C19 | 1.526741 |
| C17 | H44 | 1.092415 |
| C18 | H45 | 1.092711 |
| C18 | C19 | 1.526775 |
| C18 | H46 | 1.091592 |
| C19 | H48 | 1.091658 |
| C19 | H47 | 1.090263 |
| C20 | C22 | 1.413744 |
| C20 | C23 | 1.383460 |
| C21 | C24 | 1.400866 |
| C22 | C25 | 1.380380 |
| C23 | C26 | 1.391729 |
| C23 | H49 | 1.080426 |
| C24 | C28 | 1.370319 |
| C24 | H50 | 1.081055 |
| C25 | C27 | 1.398767 |
| C25 | H51 | 1.082388 |
| C26 | C27 | 1.378559 |
| C26 | H52 | 1.080574 |
| C27 | C32 | 1.490074 |
| C28 | C30 | 1.398239 |
| C28 | H53 | 1.082251 |
| C29 | H54 | 1.082843 |
| C29 | C30 | 1.379977 |
| C30 | C33 | 1.489361 |
| C31 | H56 | 1.095114 |
| C31 | H55 | 1.096023 |
| C31 | C34 | 1.512232 |
| C34 | H58 | 1.092398 |
| C34 | C35 | 1.521392 |
| C34 | H57 | 1.092991 |
| C35 | H61 | 1.090041 |
| C35 | H59 | 1.090022 |
| C35 | H60 | 1.091573 |
Solvation input
| CPCM Dielectric | -0.03635355Eh |
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 | -1864.66702725 | Eh |
| Nuclear Repulsion | 3787.56760946 | Eh |
| Electronic Energy | -5652.23463672 | Eh |
| One Electron Energy | -10094.47749790 | Eh |
| Two Electron Energy | 4442.24286118 | Eh |
| Potential Energy | -3722.02746905 | Eh |
| Kinetic Energy | 1857.36044179 | Eh |
| Virial Ratio | 2.00393385 | |
| Dispersion correction | -0.031019284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.89241 | -17.57379 | 0.31862 |
| y | 36.81596 | -35.60906 | 1.20691 |
| z | 0.46497 | -0.24406 | 0.22091 |
| μ [Debye] | 3.22211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66702725 | Eh |
| Final Single Point Energy | -1864.69804654 | |
| CPCM Dielectric | -0.03635355 | Eh |
| Nuclear Repulsion | 3787.56760946 | Eh |
| Dispersion correction | -0.031019284 | Eh |
Report data
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