GENERAL INFO
| Title: | Acrinathrin_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453059 |
| 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 | 1.336482 |
| F2 | C30 | 1.330720 |
| F3 | C30 | 1.328056 |
| F4 | C31 | 1.331678 |
| F5 | C31 | 1.329024 |
| F6 | C31 | 1.332267 |
| O7 | C19 | 1.348666 |
| O7 | C21 | 1.419005 |
| O8 | C19 | 1.197722 |
| O9 | C26 | 1.400968 |
| O9 | C22 | 1.363357 |
| O10 | C22 | 1.199371 |
| O11 | C28 | 1.359110 |
| O11 | C33 | 1.369448 |
| N12 | C24 | 1.148460 |
| C13 | C16 | 1.511266 |
| C13 | C15 | 1.509665 |
| C13 | C17 | 1.510428 |
| C13 | C14 | 1.508344 |
| C14 | H39 | 1.081105 |
| C14 | C18 | 1.465251 |
| C14 | C15 | 1.528910 |
| C15 | H40 | 1.083727 |
| C15 | C19 | 1.479655 |
| C16 | H41 | 1.089962 |
| C16 | H43 | 1.091231 |
| C16 | H42 | 1.090634 |
| C17 | H45 | 1.090727 |
| C17 | H46 | 1.085166 |
| C17 | H44 | 1.091102 |
| C18 | C20 | 1.339335 |
| C18 | H47 | 1.081619 |
| C20 | C22 | 1.463604 |
| C20 | H48 | 1.081283 |
| C21 | C23 | 1.512449 |
| C21 | C24 | 1.465106 |
| C21 | H49 | 1.095294 |
| C23 | C27 | 1.386652 |
| C23 | C25 | 1.384239 |
| C25 | H50 | 1.081994 |
| C25 | C28 | 1.387699 |
| C26 | C31 | 1.533013 |
| C26 | H51 | 1.096472 |
| C26 | C30 | 1.530041 |
| C27 | H52 | 1.082507 |
| C27 | C29 | 1.386097 |
| C28 | C32 | 1.387484 |
| C29 | C32 | 1.385543 |
| C29 | H53 | 1.081514 |
| C32 | H54 | 1.081769 |
| C33 | C34 | 1.390645 |
| C33 | C35 | 1.385685 |
| C34 | C36 | 1.385282 |
| C34 | H55 | 1.082715 |
| C35 | C37 | 1.387130 |
| C35 | H56 | 1.082076 |
| C36 | C38 | 1.387419 |
| C36 | H57 | 1.082088 |
| C37 | H58 | 1.081063 |
| C37 | C38 | 1.386746 |
| C38 | H59 | 1.080581 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56018181 | Eh |
| Nuclear Repulsion | 4484.41868040 | Eh |
| Electronic Energy | -6517.97886221 | Eh |
| One Electron Energy | -11714.49888035 | Eh |
| Two Electron Energy | 5196.52001814 | Eh |
| Potential Energy | -4059.38475354 | Eh |
| Kinetic Energy | 2025.82457173 | Eh |
| Virial Ratio | 2.00381850 | |
| Dispersion correction | -0.038690405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.34402 | 59.80729 | -0.53673 |
| y | 1.74236 | -1.31625 | 0.42611 |
| z | -16.78496 | 15.73742 | -1.04754 |
| μ [Debye] | 3.18181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56018181 | Eh |
| Final Single Point Energy | -2033.59887221 | |
| Nuclear Repulsion | 4484.4186804 | Eh |
| Dispersion correction | -0.038690405 | Eh |
Report data
This HTML file
