GENERAL INFO
| Title: | Acrinathrin_CONF283_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453164 |
| 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 | 1.332540 |
| F2 | C30 | 1.330970 |
| F3 | C30 | 1.331439 |
| F4 | C31 | 1.331903 |
| F5 | C31 | 1.330460 |
| F6 | C31 | 1.334022 |
| O7 | C19 | 1.345191 |
| O7 | C21 | 1.419744 |
| O8 | C19 | 1.203971 |
| O9 | C22 | 1.360168 |
| O9 | C26 | 1.402155 |
| O10 | C22 | 1.202372 |
| O11 | C33 | 1.371218 |
| O11 | C28 | 1.360473 |
| N12 | C24 | 1.148735 |
| C13 | C14 | 1.508229 |
| C13 | C15 | 1.509920 |
| C13 | C17 | 1.507813 |
| C13 | C16 | 1.509595 |
| C14 | C18 | 1.461923 |
| C14 | C15 | 1.529159 |
| C14 | H39 | 1.080186 |
| C15 | H40 | 1.083705 |
| C15 | C19 | 1.472728 |
| C16 | H41 | 1.091545 |
| C16 | H43 | 1.091325 |
| C16 | H42 | 1.090342 |
| C17 | H45 | 1.086743 |
| C17 | H44 | 1.091164 |
| C17 | H46 | 1.091025 |
| C18 | H47 | 1.081177 |
| C18 | C20 | 1.341576 |
| C20 | H48 | 1.082091 |
| C20 | C22 | 1.459358 |
| C21 | C23 | 1.507923 |
| C21 | C24 | 1.469497 |
| C21 | H49 | 1.093991 |
| C23 | C25 | 1.391422 |
| C23 | C27 | 1.386290 |
| C25 | H50 | 1.083644 |
| C25 | C28 | 1.387200 |
| C26 | H51 | 1.096128 |
| C26 | C31 | 1.527504 |
| C26 | C30 | 1.527775 |
| C27 | C29 | 1.388872 |
| C27 | H52 | 1.082445 |
| C28 | C32 | 1.391966 |
| C29 | H53 | 1.081965 |
| C29 | C32 | 1.382734 |
| C32 | H54 | 1.082884 |
| C33 | C35 | 1.386445 |
| C33 | C34 | 1.389461 |
| C34 | H55 | 1.083047 |
| C34 | C36 | 1.387129 |
| C35 | H56 | 1.082886 |
| C35 | C37 | 1.388173 |
| C36 | H57 | 1.082339 |
| C36 | C38 | 1.388795 |
| C37 | C38 | 1.387537 |
| C37 | H58 | 1.082334 |
| C38 | H59 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03907748Eh |
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 | -2033.59185228 | Eh |
| Nuclear Repulsion | 4065.47360369 | Eh |
| Electronic Energy | -6099.06545597 | Eh |
| One Electron Energy | -10877.84857783 | Eh |
| Two Electron Energy | 4778.78312186 | Eh |
| Potential Energy | -4059.35282281 | Eh |
| Kinetic Energy | 2025.76097053 | Eh |
| Virial Ratio | 2.00386565 | |
| Dispersion correction | -0.028426595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.69763 | 72.28954 | -2.40809 |
| y | -28.75125 | 29.11516 | 0.36391 |
| z | -19.06737 | 17.07720 | -1.99017 |
| μ [Debye] | 7.99438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59185228 | Eh |
| Final Single Point Energy | -2033.62027887 | |
| CPCM Dielectric | -0.03907748 | Eh |
| Nuclear Repulsion | 4065.47360369 | Eh |
| Dispersion correction | -0.028426595 | Eh |
Report data
This HTML file
