GENERAL INFO
| Title: | Acrinathrin_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453199 |
| 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 | 1.334028 |
| F2 | C30 | 1.331069 |
| F3 | C30 | 1.331729 |
| F4 | C31 | 1.334164 |
| F5 | C31 | 1.332112 |
| F6 | C31 | 1.331212 |
| O7 | C19 | 1.349269 |
| O7 | C21 | 1.422673 |
| O8 | C19 | 1.203582 |
| O9 | C22 | 1.355635 |
| O9 | C26 | 1.403851 |
| O10 | C22 | 1.201619 |
| O11 | C33 | 1.371366 |
| O11 | C28 | 1.363545 |
| N12 | C24 | 1.148502 |
| C13 | C15 | 1.524907 |
| C13 | C16 | 1.508618 |
| C13 | C17 | 1.508107 |
| C13 | C14 | 1.489394 |
| C14 | C15 | 1.513371 |
| C14 | C18 | 1.479396 |
| C14 | H39 | 1.088146 |
| C15 | C19 | 1.469936 |
| C15 | H40 | 1.083271 |
| C16 | H43 | 1.091606 |
| C16 | H41 | 1.090827 |
| C16 | H42 | 1.091724 |
| C17 | H44 | 1.091645 |
| C17 | H45 | 1.087264 |
| C17 | H46 | 1.091618 |
| C18 | H47 | 1.085764 |
| C18 | C20 | 1.334603 |
| C20 | C22 | 1.461848 |
| C20 | H48 | 1.082303 |
| C21 | H49 | 1.094244 |
| C21 | C24 | 1.464559 |
| C21 | C23 | 1.509993 |
| C23 | C25 | 1.391533 |
| C23 | C27 | 1.386090 |
| C25 | H50 | 1.083952 |
| C25 | C28 | 1.385562 |
| C26 | H51 | 1.096495 |
| C26 | C31 | 1.528998 |
| C26 | C30 | 1.528063 |
| C27 | C29 | 1.389621 |
| C27 | H52 | 1.082462 |
| C28 | C32 | 1.389808 |
| C29 | C32 | 1.383492 |
| C29 | H53 | 1.081706 |
| C32 | H54 | 1.082638 |
| C33 | C35 | 1.389999 |
| C33 | C34 | 1.386169 |
| C34 | H55 | 1.082848 |
| C34 | C36 | 1.388414 |
| C35 | H56 | 1.082916 |
| C35 | C37 | 1.386457 |
| C36 | H57 | 1.082238 |
| C36 | C38 | 1.387590 |
| C37 | C38 | 1.389209 |
| C37 | H58 | 1.082486 |
| C38 | H59 | 1.081978 |
Solvation input
| CPCM Dielectric | -0.03645468Eh |
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 | -2033.58713416 | Eh |
| Nuclear Repulsion | 4481.31755024 | Eh |
| Electronic Energy | -6514.90468440 | Eh |
| One Electron Energy | -11710.37972887 | Eh |
| Two Electron Energy | 5195.47504447 | Eh |
| Potential Energy | -4059.35364268 | Eh |
| Kinetic Energy | 2025.76650852 | Eh |
| Virial Ratio | 2.00386058 | |
| Dispersion correction | -0.036171822 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.34406 | 57.27739 | -2.06667 |
| y | -19.11568 | 19.12933 | 0.01364 |
| z | 49.86293 | -46.95694 | 2.90600 |
| μ [Debye] | 9.06397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58713416 | Eh |
| Final Single Point Energy | -2033.62330598 | |
| CPCM Dielectric | -0.03645468 | Eh |
| Nuclear Repulsion | 4481.31755024 | Eh |
| Dispersion correction | -0.036171822 | Eh |
Report data
This HTML file
