GENERAL INFO
| Title: | Acrinathrin_CONF217_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453141 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H21F6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C30 | 1.333221 |
| F2 | C30 | 1.332470 |
| F3 | C30 | 1.331987 |
| F4 | C31 | 1.330981 |
| F5 | C31 | 1.331165 |
| F6 | C31 | 1.333411 |
| O7 | C19 | 1.345091 |
| O7 | C21 | 1.418058 |
| O8 | C19 | 1.203362 |
| O9 | C26 | 1.402906 |
| O9 | C22 | 1.358886 |
| O10 | C22 | 1.202173 |
| O11 | C28 | 1.363505 |
| O11 | C33 | 1.369292 |
| N12 | C24 | 1.147940 |
| C13 | C17 | 1.508712 |
| C13 | C16 | 1.509522 |
| C13 | C15 | 1.509247 |
| C13 | C14 | 1.508812 |
| C14 | C15 | 1.528468 |
| C14 | C18 | 1.461184 |
| C14 | H39 | 1.080451 |
| C15 | H40 | 1.083494 |
| C15 | C19 | 1.472517 |
| C16 | H43 | 1.090465 |
| C16 | H42 | 1.091688 |
| C16 | H41 | 1.091308 |
| C17 | H44 | 1.091283 |
| C17 | H46 | 1.091969 |
| C17 | H45 | 1.086382 |
| C18 | H47 | 1.081884 |
| C18 | C20 | 1.341295 |
| C20 | H48 | 1.082122 |
| C20 | C22 | 1.460275 |
| C21 | C23 | 1.512650 |
| C21 | H49 | 1.095423 |
| C21 | C24 | 1.464713 |
| C23 | C27 | 1.386988 |
| C23 | C25 | 1.388721 |
| C25 | H50 | 1.083422 |
| C25 | C28 | 1.386609 |
| C26 | C31 | 1.528811 |
| C26 | C30 | 1.530823 |
| C26 | H51 | 1.096981 |
| C27 | H52 | 1.082693 |
| C27 | C29 | 1.387535 |
| C28 | C32 | 1.390625 |
| C29 | H53 | 1.081991 |
| C29 | C32 | 1.385377 |
| C32 | H54 | 1.082656 |
| C33 | C34 | 1.389864 |
| C33 | C35 | 1.387514 |
| C34 | H55 | 1.083159 |
| C34 | C36 | 1.387367 |
| C35 | H56 | 1.082972 |
| C35 | C37 | 1.387531 |
| C36 | H57 | 1.082523 |
| C36 | C38 | 1.388508 |
| C37 | C38 | 1.387924 |
| C37 | H58 | 1.082427 |
| C38 | H59 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.03805594Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.59071064 | Eh |
| Nuclear Repulsion | 4051.06089461 | Eh |
| Electronic Energy | -6084.65160525 | Eh |
| One Electron Energy | -10848.17648772 | Eh |
| Two Electron Energy | 4763.52488247 | Eh |
| Potential Energy | -4059.34159410 | Eh |
| Kinetic Energy | 2025.75088346 | Eh |
| Virial Ratio | 2.00387008 | |
| Dispersion correction | -0.029555890 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.77543 | 62.23744 | 0.46200 |
| y | -57.88390 | 55.72348 | -2.16042 |
| z | 42.93219 | -41.51201 | 1.42018 |
| μ [Debye] | 6.67568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59071064 | Eh |
| Final Single Point Energy | -2033.62026653 | |
| CPCM Dielectric | -0.03805594 | Eh |
| Nuclear Repulsion | 4051.06089461 | Eh |
| Dispersion correction | -0.029555890 | Eh |
Report data
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