GENERAL INFO
| Title: | Acynonapyr_CONF127_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348587 |
| 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 | 1.343609 |
| F2 | C32 | 1.335835 |
| F3 | C32 | 1.343864 |
| F4 | C33 | 1.337343 |
| F5 | C33 | 1.340117 |
| F6 | C33 | 1.342149 |
| O7 | C20 | 1.341887 |
| O7 | C16 | 1.432296 |
| O8 | C21 | 1.339559 |
| O8 | N10 | 1.420370 |
| O9 | C31 | 1.422624 |
| O9 | C22 | 1.344143 |
| N10 | C12 | 1.462942 |
| N10 | C13 | 1.465929 |
| N11 | C21 | 1.313786 |
| N11 | C29 | 1.330382 |
| C12 | H36 | 1.091928 |
| C12 | C17 | 1.530219 |
| C12 | C14 | 1.536824 |
| C13 | C15 | 1.531703 |
| C13 | C18 | 1.530078 |
| C13 | H37 | 1.090807 |
| C14 | H39 | 1.092368 |
| C14 | C16 | 1.525456 |
| C14 | H38 | 1.093357 |
| C15 | H40 | 1.092128 |
| C15 | H41 | 1.093531 |
| C15 | C16 | 1.521161 |
| C16 | H42 | 1.091176 |
| C17 | H43 | 1.091730 |
| C17 | H44 | 1.092501 |
| C17 | C19 | 1.526797 |
| C18 | C19 | 1.527093 |
| C18 | H46 | 1.091659 |
| C18 | H45 | 1.092747 |
| C19 | H48 | 1.091727 |
| C19 | H47 | 1.090604 |
| C20 | C23 | 1.383392 |
| C20 | C22 | 1.414053 |
| C21 | C24 | 1.400772 |
| C22 | C25 | 1.379358 |
| C23 | H49 | 1.081118 |
| C23 | C26 | 1.393800 |
| C24 | H50 | 1.081249 |
| C24 | C28 | 1.371944 |
| C25 | H51 | 1.082191 |
| C25 | C27 | 1.398580 |
| C26 | C27 | 1.379431 |
| C26 | H52 | 1.080791 |
| C27 | C32 | 1.491158 |
| C28 | H53 | 1.082392 |
| C28 | C30 | 1.398421 |
| C29 | C30 | 1.379874 |
| C29 | H54 | 1.082700 |
| C30 | C33 | 1.489576 |
| C31 | H56 | 1.095210 |
| C31 | C34 | 1.511955 |
| C31 | H55 | 1.096198 |
| C34 | H58 | 1.092284 |
| C34 | H57 | 1.092993 |
| C34 | C35 | 1.521184 |
| C35 | H61 | 1.091650 |
| C35 | H59 | 1.090260 |
| C35 | H60 | 1.090053 |
Solvation input
| CPCM Dielectric | -0.03602699Eh |
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 | -1864.66664509 | Eh |
| Nuclear Repulsion | 3790.51937008 | Eh |
| Electronic Energy | -5655.18601517 | Eh |
| One Electron Energy | -10100.38899363 | Eh |
| Two Electron Energy | 4445.20297846 | Eh |
| Potential Energy | -3722.01650666 | Eh |
| Kinetic Energy | 1857.34986157 | Eh |
| Virial Ratio | 2.00393937 | |
| Dispersion correction | -0.031079573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.25304 | -10.10204 | 0.15100 |
| y | 5.98768 | -5.84691 | 0.14077 |
| z | -7.82369 | 7.81028 | -0.01340 |
| μ [Debye] | 0.52583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66664509 | Eh |
| Final Single Point Energy | -1864.69772466 | |
| CPCM Dielectric | -0.03602699 | Eh |
| Nuclear Repulsion | 3790.51937008 | Eh |
| Dispersion correction | -0.031079573 | Eh |
Report data
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