GENERAL INFO
| Title: | Acynonapyr_CONF192_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348566 |
| 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 | 1.343470 |
| F2 | C32 | 1.343900 |
| F3 | C32 | 1.335514 |
| F4 | C33 | 1.340188 |
| F5 | C33 | 1.336544 |
| F6 | C33 | 1.342110 |
| O7 | C16 | 1.433646 |
| O7 | C20 | 1.342811 |
| O8 | N10 | 1.420158 |
| O8 | C21 | 1.339148 |
| O9 | C31 | 1.422599 |
| O9 | C22 | 1.346441 |
| N10 | C12 | 1.462803 |
| N10 | C13 | 1.465314 |
| N11 | C29 | 1.330248 |
| N11 | C21 | 1.312998 |
| C12 | C14 | 1.534649 |
| C12 | C17 | 1.529999 |
| C12 | H36 | 1.092059 |
| C13 | H37 | 1.091213 |
| C13 | C15 | 1.533132 |
| C13 | C18 | 1.529371 |
| C14 | H39 | 1.092169 |
| C14 | C16 | 1.523472 |
| C14 | H38 | 1.093021 |
| C15 | H41 | 1.093342 |
| C15 | H40 | 1.091502 |
| C15 | C16 | 1.525732 |
| C16 | H42 | 1.091788 |
| C17 | H43 | 1.091525 |
| C17 | C19 | 1.526299 |
| C17 | H44 | 1.092671 |
| C18 | H45 | 1.092913 |
| C18 | C19 | 1.525930 |
| C18 | H46 | 1.091569 |
| C19 | H48 | 1.091649 |
| C19 | H47 | 1.090377 |
| C20 | C22 | 1.413647 |
| C20 | C23 | 1.383986 |
| C21 | C24 | 1.401389 |
| C22 | C25 | 1.379765 |
| C23 | C26 | 1.393169 |
| C23 | H49 | 1.080695 |
| C24 | H50 | 1.081334 |
| C24 | C28 | 1.371558 |
| C25 | H51 | 1.082052 |
| C25 | C27 | 1.398439 |
| C26 | H52 | 1.080802 |
| C26 | C27 | 1.378941 |
| C27 | C32 | 1.491131 |
| C28 | H53 | 1.082579 |
| C28 | C30 | 1.398605 |
| C29 | H54 | 1.082363 |
| C29 | C30 | 1.379231 |
| C30 | C33 | 1.488363 |
| C31 | C34 | 1.512340 |
| C31 | H55 | 1.095963 |
| C31 | H56 | 1.095997 |
| C34 | H57 | 1.092531 |
| C34 | H58 | 1.092513 |
| C34 | C35 | 1.521100 |
| C35 | H60 | 1.091080 |
| C35 | H59 | 1.089483 |
| C35 | H61 | 1.091124 |
Solvation input
| CPCM Dielectric | -0.03642392Eh |
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 | -1864.66687059 | Eh |
| Nuclear Repulsion | 3781.41829143 | Eh |
| Electronic Energy | -5646.08516203 | Eh |
| One Electron Energy | -10082.10274574 | Eh |
| Two Electron Energy | 4436.01758371 | Eh |
| Potential Energy | -3722.02727622 | Eh |
| Kinetic Energy | 1857.36040563 | Eh |
| Virial Ratio | 2.00393379 | |
| Dispersion correction | -0.030590160 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.99539 | -18.68339 | 0.31200 |
| y | 37.54388 | -36.26421 | 1.27966 |
| z | -4.08764 | 4.00625 | -0.08139 |
| μ [Debye] | 3.35431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66687059 | Eh |
| Final Single Point Energy | -1864.69746075 | |
| CPCM Dielectric | -0.03642392 | Eh |
| Nuclear Repulsion | 3781.41829143 | Eh |
| Dispersion correction | -0.030590160 | Eh |
Report data
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