GENERAL INFO
| Title: | Acrinathrin_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453189 |
| 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 | 1.331997 |
| F2 | C30 | 1.332279 |
| F3 | C30 | 1.330992 |
| F4 | C31 | 1.330391 |
| F5 | C31 | 1.331854 |
| F6 | C31 | 1.331866 |
| O7 | C19 | 1.347941 |
| O7 | C21 | 1.415469 |
| O8 | C19 | 1.202548 |
| O9 | C22 | 1.358877 |
| O9 | C26 | 1.402157 |
| O10 | C22 | 1.202230 |
| O11 | C33 | 1.369855 |
| O11 | C28 | 1.364351 |
| N12 | C24 | 1.148367 |
| C13 | C14 | 1.509977 |
| C13 | C15 | 1.500040 |
| C13 | C16 | 1.510636 |
| C13 | C17 | 1.509532 |
| C14 | H39 | 1.080367 |
| C14 | C18 | 1.460715 |
| C14 | C15 | 1.539473 |
| C15 | H40 | 1.083726 |
| C15 | C19 | 1.472806 |
| C16 | H43 | 1.091075 |
| C16 | H42 | 1.090286 |
| C16 | H41 | 1.091419 |
| C17 | H44 | 1.085144 |
| C17 | H45 | 1.090842 |
| C17 | H46 | 1.091043 |
| C18 | C20 | 1.340738 |
| C18 | H47 | 1.082799 |
| C20 | H48 | 1.081224 |
| C20 | C22 | 1.459600 |
| C21 | C23 | 1.516895 |
| C21 | C24 | 1.467714 |
| C21 | H49 | 1.093713 |
| C23 | C27 | 1.387215 |
| C23 | C25 | 1.390933 |
| C25 | H50 | 1.083496 |
| C25 | C28 | 1.385812 |
| C26 | C30 | 1.533923 |
| C26 | H51 | 1.096241 |
| C26 | C31 | 1.529294 |
| C27 | C29 | 1.388459 |
| C27 | H52 | 1.082318 |
| C28 | C32 | 1.389876 |
| C29 | C32 | 1.383603 |
| C29 | H53 | 1.081978 |
| C32 | H54 | 1.082651 |
| C33 | C35 | 1.389302 |
| C33 | C34 | 1.387067 |
| C34 | C36 | 1.387645 |
| C34 | H55 | 1.082854 |
| C35 | C37 | 1.387218 |
| C35 | H56 | 1.082665 |
| C36 | H57 | 1.082485 |
| C36 | C38 | 1.387391 |
| C37 | C38 | 1.388709 |
| C37 | H58 | 1.082512 |
| C38 | H59 | 1.081954 |
Solvation input
| CPCM Dielectric | -0.03978713Eh |
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 | -2033.58644689 | Eh |
| Nuclear Repulsion | 4538.22515887 | Eh |
| Electronic Energy | -6571.81160576 | Eh |
| One Electron Energy | -11823.66543653 | Eh |
| Two Electron Energy | 5251.85383077 | Eh |
| Potential Energy | -4059.36693869 | Eh |
| Kinetic Energy | 2025.78049180 | Eh |
| Virial Ratio | 2.00385331 | |
| Dispersion correction | -0.036442220 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -50.22088 | 50.85291 | 0.63203 |
| y | 7.69649 | -7.28054 | 0.41595 |
| z | 11.20219 | -11.50996 | -0.30776 |
| μ [Debye] | 2.07619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58644689 | Eh |
| Final Single Point Energy | -2033.62288911 | |
| CPCM Dielectric | -0.03978713 | Eh |
| Nuclear Repulsion | 4538.22515887 | Eh |
| Dispersion correction | -0.036442220 | Eh |
Report data
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