GENERAL INFO
| Title: | Acynonapyr_CONF171_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348571 |
| 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 | 1.335263 |
| F2 | C32 | 1.343973 |
| F3 | C32 | 1.343110 |
| F4 | C33 | 1.340708 |
| F5 | C33 | 1.336011 |
| F6 | C33 | 1.341654 |
| O7 | C20 | 1.343079 |
| O7 | C16 | 1.433089 |
| O8 | N10 | 1.419825 |
| O8 | C21 | 1.338856 |
| O9 | C31 | 1.422815 |
| O9 | C22 | 1.344627 |
| N10 | C13 | 1.466535 |
| N10 | C12 | 1.463922 |
| N11 | C29 | 1.331818 |
| N11 | C21 | 1.312701 |
| C12 | C14 | 1.534660 |
| C12 | H36 | 1.091979 |
| C12 | C17 | 1.529882 |
| C13 | C18 | 1.529330 |
| C13 | H37 | 1.091278 |
| C13 | C15 | 1.533216 |
| C14 | H39 | 1.092077 |
| C14 | C16 | 1.523152 |
| C14 | H38 | 1.093048 |
| C15 | H41 | 1.093327 |
| C15 | H40 | 1.091792 |
| C15 | C16 | 1.526406 |
| C16 | H42 | 1.091530 |
| C17 | H43 | 1.091606 |
| C17 | C19 | 1.526491 |
| C17 | H44 | 1.092660 |
| C18 | H45 | 1.092837 |
| C18 | C19 | 1.525821 |
| C18 | H46 | 1.091492 |
| C19 | H48 | 1.091716 |
| C19 | H47 | 1.090376 |
| C20 | C22 | 1.413621 |
| C20 | C23 | 1.384065 |
| C21 | C24 | 1.401893 |
| C22 | C25 | 1.379051 |
| C23 | C26 | 1.393496 |
| C23 | H49 | 1.080813 |
| C24 | C28 | 1.370651 |
| C24 | H50 | 1.081264 |
| C25 | C27 | 1.397761 |
| C25 | H51 | 1.081912 |
| C26 | C27 | 1.378721 |
| C26 | H52 | 1.080928 |
| C27 | C32 | 1.490077 |
| C28 | C30 | 1.399125 |
| C28 | H53 | 1.082830 |
| C29 | H54 | 1.082353 |
| C29 | C30 | 1.378942 |
| C30 | C33 | 1.489025 |
| C31 | C34 | 1.511247 |
| C31 | H55 | 1.095233 |
| C31 | H56 | 1.095993 |
| C34 | H58 | 1.092923 |
| C34 | H57 | 1.092233 |
| C34 | C35 | 1.521054 |
| C35 | H61 | 1.090062 |
| C35 | H60 | 1.089954 |
| C35 | H59 | 1.091552 |
Solvation input
| CPCM Dielectric | -0.03634190Eh |
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 | -1864.66680607 | Eh |
| Nuclear Repulsion | 3808.26709941 | Eh |
| Electronic Energy | -5672.93390548 | Eh |
| One Electron Energy | -10135.83791324 | Eh |
| Two Electron Energy | 4462.90400776 | Eh |
| Potential Energy | -3722.03226290 | Eh |
| Kinetic Energy | 1857.36545683 | Eh |
| Virial Ratio | 2.00393102 | |
| Dispersion correction | -0.031145137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.59338 | -13.25928 | 0.33410 |
| y | 35.78998 | -34.56494 | 1.22504 |
| z | -2.77098 | 2.79951 | 0.02853 |
| μ [Debye] | 3.22834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66680607 | Eh |
| Final Single Point Energy | -1864.6979512 | |
| CPCM Dielectric | -0.0363419 | Eh |
| Nuclear Repulsion | 3808.26709941 | Eh |
| Dispersion correction | -0.031145137 | Eh |
Report data
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