GENERAL INFO
| Title: | Acrinathrin_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453081 |
| 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 | 1.333883 |
| F2 | C30 | 1.330491 |
| F3 | C30 | 1.332079 |
| F4 | C31 | 1.331376 |
| F5 | C31 | 1.333682 |
| F6 | C31 | 1.331719 |
| O7 | C21 | 1.418548 |
| O7 | C19 | 1.349895 |
| O8 | C19 | 1.202929 |
| O9 | C22 | 1.356489 |
| O9 | C26 | 1.403729 |
| O10 | C22 | 1.201713 |
| O11 | C33 | 1.370211 |
| O11 | C28 | 1.362003 |
| N12 | C24 | 1.148900 |
| C13 | C17 | 1.508041 |
| C13 | C15 | 1.523464 |
| C13 | C16 | 1.509551 |
| C13 | C14 | 1.488307 |
| C14 | C15 | 1.515504 |
| C14 | H39 | 1.087995 |
| C14 | C18 | 1.479030 |
| C15 | H40 | 1.083188 |
| C15 | C19 | 1.470860 |
| C16 | H43 | 1.091405 |
| C16 | H41 | 1.090816 |
| C16 | H42 | 1.091759 |
| C17 | H44 | 1.091525 |
| C17 | H45 | 1.087706 |
| C17 | H46 | 1.091207 |
| C18 | C20 | 1.334879 |
| C18 | H47 | 1.085762 |
| C20 | H48 | 1.082345 |
| C20 | C22 | 1.461625 |
| C21 | C24 | 1.468668 |
| C21 | H49 | 1.092957 |
| C21 | C23 | 1.508060 |
| C23 | C25 | 1.386966 |
| C23 | C27 | 1.390780 |
| C25 | C28 | 1.390600 |
| C25 | H50 | 1.083433 |
| C26 | H51 | 1.096488 |
| C26 | C31 | 1.528741 |
| C26 | C30 | 1.529430 |
| C27 | H52 | 1.082875 |
| C27 | C29 | 1.385004 |
| C28 | C32 | 1.387275 |
| C29 | C32 | 1.387069 |
| C29 | H53 | 1.081991 |
| C32 | H54 | 1.082764 |
| C33 | C35 | 1.389491 |
| C33 | C34 | 1.386844 |
| C34 | C36 | 1.388000 |
| C34 | H55 | 1.082964 |
| C35 | H56 | 1.083030 |
| C35 | C37 | 1.387071 |
| C36 | C38 | 1.387771 |
| C36 | H57 | 1.082381 |
| C37 | C38 | 1.388759 |
| C37 | H58 | 1.082407 |
| C38 | H59 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.03676003Eh |
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 | -2033.58755833 | Eh |
| Nuclear Repulsion | 4377.55809138 | Eh |
| Electronic Energy | -6411.14564970 | Eh |
| One Electron Energy | -11503.49128807 | Eh |
| Two Electron Energy | 5092.34563837 | Eh |
| Potential Energy | -4059.35074127 | Eh |
| Kinetic Energy | 2025.76318295 | Eh |
| Virial Ratio | 2.00386243 | |
| Dispersion correction | -0.032894571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.94098 | 59.27914 | -2.66183 |
| y | -15.16608 | 15.71064 | 0.54456 |
| z | 37.25295 | -34.89842 | 2.35453 |
| μ [Debye] | 9.13836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58755833 | Eh |
| Final Single Point Energy | -2033.6204529 | |
| CPCM Dielectric | -0.03676003 | Eh |
| Nuclear Repulsion | 4377.55809138 | Eh |
| Dispersion correction | -0.032894571 | Eh |
Report data
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