GENERAL INFO
| Title: | Acrinathrin_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453214 |
| 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 | 1.330946 |
| F2 | C30 | 1.331971 |
| F3 | C30 | 1.332778 |
| F4 | C31 | 1.331724 |
| F5 | C31 | 1.333842 |
| F6 | C31 | 1.331664 |
| O7 | C19 | 1.349308 |
| O7 | C21 | 1.417086 |
| O8 | C19 | 1.202838 |
| O9 | C26 | 1.404186 |
| O9 | C22 | 1.356888 |
| O10 | C22 | 1.201894 |
| O11 | C28 | 1.362617 |
| O11 | C33 | 1.369992 |
| N12 | C24 | 1.148743 |
| C13 | C16 | 1.509459 |
| C13 | C15 | 1.523673 |
| C13 | C17 | 1.507562 |
| C13 | C14 | 1.488963 |
| C14 | C18 | 1.479712 |
| C14 | H39 | 1.088065 |
| C14 | C15 | 1.513652 |
| C15 | H40 | 1.083419 |
| C15 | C19 | 1.469998 |
| C16 | H41 | 1.090767 |
| C16 | H43 | 1.091528 |
| C16 | H42 | 1.091741 |
| C17 | H44 | 1.091268 |
| C17 | H45 | 1.087621 |
| C17 | H46 | 1.091570 |
| C18 | C20 | 1.335178 |
| C18 | H47 | 1.085798 |
| C20 | C22 | 1.461804 |
| C20 | H48 | 1.081950 |
| C21 | H49 | 1.093302 |
| C21 | C24 | 1.468978 |
| C21 | C23 | 1.508365 |
| C23 | C25 | 1.390627 |
| C23 | C27 | 1.387273 |
| C25 | C28 | 1.387678 |
| C25 | H50 | 1.083649 |
| C26 | C31 | 1.528294 |
| C26 | H51 | 1.095998 |
| C26 | C30 | 1.529819 |
| C27 | H52 | 1.082607 |
| C27 | C29 | 1.388069 |
| C28 | C32 | 1.390398 |
| C29 | C32 | 1.383880 |
| C29 | H53 | 1.081997 |
| C32 | H54 | 1.082899 |
| C33 | C34 | 1.390077 |
| C33 | C35 | 1.387033 |
| C34 | H55 | 1.083000 |
| C34 | C36 | 1.387159 |
| C35 | C37 | 1.387896 |
| C35 | H56 | 1.083137 |
| C36 | C38 | 1.388812 |
| C36 | H57 | 1.082603 |
| C37 | C38 | 1.387952 |
| C37 | H58 | 1.082460 |
| C38 | H59 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03676970Eh |
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 | -2033.58788666 | Eh |
| Nuclear Repulsion | 4391.87312510 | Eh |
| Electronic Energy | -6425.46101177 | Eh |
| One Electron Energy | -11532.54879641 | Eh |
| Two Electron Energy | 5107.08778465 | Eh |
| Potential Energy | -4059.35451197 | Eh |
| Kinetic Energy | 2025.76662530 | Eh |
| Virial Ratio | 2.00386089 | |
| Dispersion correction | -0.032772979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -68.74970 | 65.41874 | -3.33097 |
| y | -11.07120 | 11.92100 | 0.84980 |
| z | -31.12392 | 29.65162 | -1.47230 |
| μ [Debye] | 9.50549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58788666 | Eh |
| Final Single Point Energy | -2033.62065964 | |
| CPCM Dielectric | -0.0367697 | Eh |
| Nuclear Repulsion | 4391.8731251 | Eh |
| Dispersion correction | -0.032772979 | Eh |
Report data
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