GENERAL INFO
| Title: | Acrinathrin_CONF237_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453145 |
| 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 | 1.334811 |
| F2 | C30 | 1.330715 |
| F3 | C30 | 1.332113 |
| F4 | C31 | 1.332064 |
| F5 | C31 | 1.331117 |
| F6 | C31 | 1.332563 |
| O7 | C21 | 1.417457 |
| O7 | C19 | 1.346974 |
| O8 | C19 | 1.202246 |
| O9 | C22 | 1.358587 |
| O9 | C26 | 1.403524 |
| O10 | C22 | 1.202308 |
| O11 | C28 | 1.364540 |
| O11 | C33 | 1.368974 |
| N12 | C24 | 1.148452 |
| C13 | C17 | 1.509885 |
| C13 | C15 | 1.504144 |
| C13 | C16 | 1.511724 |
| C13 | C14 | 1.500321 |
| C14 | C18 | 1.467664 |
| C14 | H39 | 1.081760 |
| C14 | C15 | 1.539009 |
| C15 | C19 | 1.472328 |
| C15 | H40 | 1.083714 |
| C16 | H42 | 1.091553 |
| C16 | H43 | 1.090841 |
| C16 | H41 | 1.091375 |
| C17 | H45 | 1.091396 |
| C17 | H44 | 1.091225 |
| C17 | H46 | 1.085654 |
| C18 | C20 | 1.339930 |
| C18 | H47 | 1.083384 |
| C20 | H48 | 1.082105 |
| C20 | C22 | 1.461535 |
| C21 | C23 | 1.516573 |
| C21 | C24 | 1.468119 |
| C21 | H49 | 1.093421 |
| C23 | C27 | 1.392715 |
| C23 | C25 | 1.385842 |
| C25 | H50 | 1.083595 |
| C25 | C28 | 1.389878 |
| C26 | H51 | 1.096555 |
| C26 | C31 | 1.530271 |
| C26 | C30 | 1.529308 |
| C27 | H52 | 1.082882 |
| C27 | C29 | 1.385236 |
| C28 | C32 | 1.385293 |
| C29 | C32 | 1.386972 |
| C29 | H53 | 1.081342 |
| C32 | H54 | 1.082606 |
| C33 | C35 | 1.387570 |
| C33 | C34 | 1.390050 |
| C34 | C36 | 1.387417 |
| C34 | H55 | 1.082940 |
| C35 | C37 | 1.387425 |
| C35 | H56 | 1.082973 |
| C36 | H57 | 1.082533 |
| C36 | C38 | 1.388286 |
| C37 | C38 | 1.388198 |
| C37 | H58 | 1.082391 |
| C38 | H59 | 1.081995 |
Solvation input
| CPCM Dielectric | -0.03975578Eh |
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 | -2033.58687821 | Eh |
| Nuclear Repulsion | 4345.85049431 | Eh |
| Electronic Energy | -6379.43737252 | Eh |
| One Electron Energy | -11438.43912883 | Eh |
| Two Electron Energy | 5059.00175631 | Eh |
| Potential Energy | -4059.33588659 | Eh |
| Kinetic Energy | 2025.74900838 | Eh |
| Virial Ratio | 2.00386912 | |
| Dispersion correction | -0.033676994 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.82813 | 63.26515 | 0.43702 |
| y | -9.70972 | 11.06309 | 1.35337 |
| z | 16.57206 | -17.36841 | -0.79635 |
| μ [Debye] | 4.14303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58687821 | Eh |
| Final Single Point Energy | -2033.6205552 | |
| CPCM Dielectric | -0.03975578 | Eh |
| Nuclear Repulsion | 4345.85049431 | Eh |
| Dispersion correction | -0.033676994 | Eh |
Report data
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