GENERAL INFO
| Title: | Acynonapyr_CONF684_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348545 |
| 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 | 1.336837 |
| F2 | C32 | 1.343725 |
| F3 | C32 | 1.343380 |
| F4 | C33 | 1.340399 |
| F5 | C33 | 1.336115 |
| F6 | C33 | 1.342325 |
| O7 | C16 | 1.431092 |
| O7 | C20 | 1.342111 |
| O8 | C21 | 1.345352 |
| O8 | N10 | 1.414106 |
| O9 | C31 | 1.423865 |
| O9 | C22 | 1.347621 |
| N10 | C12 | 1.464029 |
| N10 | C13 | 1.466007 |
| N11 | C21 | 1.319204 |
| N11 | C29 | 1.326320 |
| C12 | H36 | 1.092223 |
| C12 | C17 | 1.530606 |
| C12 | C14 | 1.532625 |
| C13 | C15 | 1.528069 |
| C13 | H37 | 1.093185 |
| C13 | C18 | 1.530346 |
| C14 | H38 | 1.093150 |
| C14 | H39 | 1.091675 |
| C14 | C16 | 1.528140 |
| C15 | H40 | 1.091450 |
| C15 | H41 | 1.093157 |
| C15 | C16 | 1.523512 |
| C16 | H42 | 1.091540 |
| C17 | C19 | 1.527214 |
| C17 | H44 | 1.093078 |
| C17 | H43 | 1.092376 |
| C18 | H46 | 1.092442 |
| C18 | H45 | 1.093173 |
| C18 | C19 | 1.528164 |
| C19 | H48 | 1.091910 |
| C19 | H47 | 1.091073 |
| C20 | C23 | 1.383493 |
| C20 | C22 | 1.413984 |
| C21 | C24 | 1.395631 |
| C22 | C25 | 1.380262 |
| C23 | H49 | 1.080874 |
| C23 | C26 | 1.392621 |
| C24 | C28 | 1.376381 |
| C24 | H50 | 1.077744 |
| C25 | H51 | 1.082158 |
| C25 | C27 | 1.398504 |
| C26 | H52 | 1.080613 |
| C26 | C27 | 1.379615 |
| C27 | C32 | 1.491950 |
| C28 | C30 | 1.392769 |
| C28 | H53 | 1.082343 |
| C29 | C30 | 1.383817 |
| C29 | H54 | 1.082846 |
| C30 | C33 | 1.489857 |
| C31 | H55 | 1.094958 |
| C31 | H56 | 1.090821 |
| C31 | C34 | 1.517280 |
| C34 | H57 | 1.092507 |
| C34 | H58 | 1.092593 |
| C34 | C35 | 1.521071 |
| C35 | H61 | 1.091135 |
| C35 | H59 | 1.089523 |
| C35 | H60 | 1.091365 |
Solvation input
| CPCM Dielectric | -0.03705625Eh |
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 | -1864.66523548 | Eh |
| Nuclear Repulsion | 3749.47145948 | Eh |
| Electronic Energy | -5614.13669497 | Eh |
| One Electron Energy | -10017.31094541 | Eh |
| Two Electron Energy | 4403.17425045 | Eh |
| Potential Energy | -3722.01139559 | Eh |
| Kinetic Energy | 1857.34616010 | Eh |
| Virial Ratio | 2.00394061 | |
| Dispersion correction | -0.031355851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.55284 | -18.80356 | 0.74929 |
| y | 0.16246 | -0.47897 | -0.31651 |
| z | -14.09793 | 13.47800 | -0.61994 |
| μ [Debye] | 2.59951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66523548 | Eh |
| Final Single Point Energy | -1864.69659133 | |
| CPCM Dielectric | -0.03705625 | Eh |
| Nuclear Repulsion | 3749.47145948 | Eh |
| Dispersion correction | -0.031355851 | Eh |
Report data
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