GENERAL INFO
| Title: | Acrinathrin_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453162 |
| 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 | 1.332841 |
| F2 | C30 | 1.332617 |
| F3 | C30 | 1.332030 |
| F4 | C31 | 1.332240 |
| F5 | C31 | 1.331862 |
| F6 | C31 | 1.331986 |
| O7 | C19 | 1.338092 |
| O7 | C21 | 1.426046 |
| O8 | C19 | 1.204769 |
| O9 | C22 | 1.360657 |
| O9 | C26 | 1.403112 |
| O10 | C22 | 1.201598 |
| O11 | C28 | 1.358551 |
| O11 | C33 | 1.371483 |
| N12 | C24 | 1.148584 |
| C13 | C17 | 1.508745 |
| C13 | C16 | 1.511926 |
| C13 | C15 | 1.516972 |
| C13 | C14 | 1.492191 |
| C14 | H39 | 1.084277 |
| C14 | C15 | 1.529613 |
| C14 | C18 | 1.475116 |
| C15 | C19 | 1.473245 |
| C15 | H40 | 1.083344 |
| C16 | H41 | 1.091500 |
| C16 | H42 | 1.090866 |
| C16 | H43 | 1.091569 |
| C17 | H45 | 1.091819 |
| C17 | H44 | 1.091361 |
| C17 | H46 | 1.086480 |
| C18 | H47 | 1.084431 |
| C18 | C20 | 1.338432 |
| C20 | C22 | 1.459371 |
| C20 | H48 | 1.081842 |
| C21 | C24 | 1.464367 |
| C21 | C23 | 1.506963 |
| C21 | H49 | 1.093815 |
| C23 | C27 | 1.387916 |
| C23 | C25 | 1.386993 |
| C25 | C28 | 1.387235 |
| C25 | H50 | 1.084126 |
| C26 | H51 | 1.096561 |
| C26 | C30 | 1.529841 |
| C26 | C31 | 1.530015 |
| C27 | C29 | 1.386869 |
| C27 | H52 | 1.082219 |
| C28 | C32 | 1.390834 |
| C29 | H53 | 1.081944 |
| C29 | C32 | 1.387087 |
| C32 | H54 | 1.081691 |
| C33 | C34 | 1.385068 |
| C33 | C35 | 1.388416 |
| C34 | C36 | 1.388022 |
| C34 | H55 | 1.081965 |
| C35 | C37 | 1.387185 |
| C35 | H56 | 1.083224 |
| C36 | H57 | 1.082291 |
| C36 | C38 | 1.387665 |
| C37 | H58 | 1.082393 |
| C37 | C38 | 1.389211 |
| C38 | H59 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.03838068Eh |
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 | -2033.58562838 | Eh |
| Nuclear Repulsion | 4626.52830040 | Eh |
| Electronic Energy | -6660.11392878 | Eh |
| One Electron Energy | -11999.87004445 | Eh |
| Two Electron Energy | 5339.75611566 | Eh |
| Potential Energy | -4059.36027107 | Eh |
| Kinetic Energy | 2025.77464269 | Eh |
| Virial Ratio | 2.00385580 | |
| Dispersion correction | -0.038484093 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.77982 | 44.49264 | 0.71283 |
| y | 8.58303 | -7.89156 | 0.69147 |
| z | 14.52268 | -14.10091 | 0.42177 |
| μ [Debye] | 2.74248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58562838 | Eh |
| Final Single Point Energy | -2033.62411247 | |
| CPCM Dielectric | -0.03838068 | Eh |
| Nuclear Repulsion | 4626.5283004 | Eh |
| Dispersion correction | -0.038484093 | Eh |
Report data
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