GENERAL INFO
| Title: | Acrinathrin_CONF117_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453051 |
| 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 | 1.332425 |
| F2 | C30 | 1.330362 |
| F3 | C30 | 1.331344 |
| F4 | C31 | 1.330197 |
| F5 | C31 | 1.331640 |
| F6 | C31 | 1.331556 |
| O7 | C19 | 1.342954 |
| O7 | C21 | 1.424779 |
| O8 | C19 | 1.199202 |
| O9 | C26 | 1.401242 |
| O9 | C22 | 1.357588 |
| O10 | C22 | 1.197859 |
| O11 | C33 | 1.368179 |
| O11 | C28 | 1.357792 |
| N12 | C24 | 1.148614 |
| C13 | C15 | 1.516782 |
| C13 | C16 | 1.511512 |
| C13 | C17 | 1.509437 |
| C13 | C14 | 1.494981 |
| C14 | C15 | 1.520040 |
| C14 | C18 | 1.478480 |
| C14 | H39 | 1.084848 |
| C15 | C19 | 1.478211 |
| C15 | H40 | 1.082925 |
| C16 | H41 | 1.091297 |
| C16 | H42 | 1.090923 |
| C16 | H43 | 1.090569 |
| C17 | H44 | 1.091578 |
| C17 | H46 | 1.090880 |
| C17 | H45 | 1.086497 |
| C18 | H47 | 1.084652 |
| C18 | C20 | 1.335804 |
| C20 | H48 | 1.081997 |
| C20 | C22 | 1.463639 |
| C21 | C24 | 1.464861 |
| C21 | H49 | 1.094805 |
| C21 | C23 | 1.509024 |
| C23 | C27 | 1.389002 |
| C23 | C25 | 1.385664 |
| C25 | H50 | 1.082321 |
| C25 | C28 | 1.389613 |
| C26 | H51 | 1.096518 |
| C26 | C30 | 1.530548 |
| C26 | C31 | 1.530434 |
| C27 | C29 | 1.384664 |
| C27 | H52 | 1.082349 |
| C28 | C32 | 1.388026 |
| C29 | C32 | 1.385480 |
| C29 | H53 | 1.081335 |
| C32 | H54 | 1.081978 |
| C33 | C34 | 1.386538 |
| C33 | C35 | 1.389500 |
| C34 | C36 | 1.386645 |
| C34 | H55 | 1.082081 |
| C35 | C37 | 1.385828 |
| C35 | H56 | 1.082031 |
| C36 | H57 | 1.081974 |
| C36 | C38 | 1.386726 |
| C37 | H58 | 1.081757 |
| C37 | C38 | 1.387302 |
| C38 | H59 | 1.081562 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.55702491 | Eh |
| Nuclear Repulsion | 4690.30602456 | Eh |
| Electronic Energy | -6723.86304947 | Eh |
| One Electron Energy | -12126.80156308 | Eh |
| Two Electron Energy | 5402.93851360 | Eh |
| Potential Energy | -4059.40627385 | Eh |
| Kinetic Energy | 2025.84924894 | Eh |
| Virial Ratio | 2.00380471 | |
| Dispersion correction | -0.039309960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.85230 | 38.07922 | 0.22692 |
| y | -6.82277 | 7.56451 | 0.74174 |
| z | -15.83347 | 14.69793 | -1.13554 |
| μ [Debye] | 3.49544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.55702491 | Eh |
| Final Single Point Energy | -2033.59633487 | |
| Nuclear Repulsion | 4690.30602456 | Eh |
| Dispersion correction | -0.039309960 | Eh |
Report data
This HTML file
