GENERAL INFO
| Title: | Acrinathrin_CONF120_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453052 |
| 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 | 1.331456 |
| F2 | C30 | 1.329408 |
| F3 | C30 | 1.333262 |
| F4 | C31 | 1.332520 |
| F5 | C31 | 1.328164 |
| F6 | C31 | 1.332351 |
| O7 | C19 | 1.346141 |
| O7 | C21 | 1.421182 |
| O8 | C19 | 1.198209 |
| O9 | C22 | 1.359784 |
| O9 | C26 | 1.400345 |
| O10 | C22 | 1.198985 |
| O11 | C33 | 1.369677 |
| O11 | C28 | 1.357846 |
| N12 | C24 | 1.148842 |
| C13 | C15 | 1.517576 |
| C13 | C14 | 1.493123 |
| C13 | C16 | 1.512019 |
| C13 | C17 | 1.509688 |
| C14 | C15 | 1.524339 |
| C14 | C18 | 1.476212 |
| C14 | H39 | 1.084093 |
| C15 | H40 | 1.082916 |
| C15 | C19 | 1.476771 |
| C16 | H41 | 1.090882 |
| C16 | H43 | 1.091213 |
| C16 | H42 | 1.090399 |
| C17 | H45 | 1.085778 |
| C17 | H44 | 1.091475 |
| C17 | H46 | 1.090695 |
| C18 | H47 | 1.084396 |
| C18 | C20 | 1.335848 |
| C20 | C22 | 1.462656 |
| C20 | H48 | 1.081649 |
| C21 | C23 | 1.506282 |
| C21 | C24 | 1.466079 |
| C21 | H49 | 1.093636 |
| C23 | C25 | 1.390499 |
| C23 | C27 | 1.384146 |
| C25 | H50 | 1.083223 |
| C25 | C28 | 1.385939 |
| C26 | C31 | 1.528909 |
| C26 | H51 | 1.096664 |
| C26 | C30 | 1.528360 |
| C27 | C29 | 1.389055 |
| C27 | H52 | 1.082276 |
| C28 | C32 | 1.392398 |
| C29 | C32 | 1.380953 |
| C29 | H53 | 1.080882 |
| C32 | H54 | 1.081883 |
| C33 | C35 | 1.385441 |
| C33 | C34 | 1.388496 |
| C34 | H55 | 1.082523 |
| C34 | C36 | 1.385358 |
| C35 | H56 | 1.082448 |
| C35 | C37 | 1.387949 |
| C36 | C38 | 1.388193 |
| C36 | H57 | 1.081686 |
| C37 | H58 | 1.081897 |
| C37 | C38 | 1.386099 |
| C38 | H59 | 1.081428 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.55945464 | Eh |
| Nuclear Repulsion | 4566.92694517 | Eh |
| Electronic Energy | -6600.48639981 | Eh |
| One Electron Energy | -11880.09117802 | Eh |
| Two Electron Energy | 5279.60477821 | Eh |
| Potential Energy | -4059.42908587 | Eh |
| Kinetic Energy | 2025.86963123 | Eh |
| Virial Ratio | 2.00379581 | |
| Dispersion correction | -0.037276731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.83938 | 53.07760 | 0.23822 |
| y | -2.10240 | 2.32258 | 0.22018 |
| z | 36.76017 | -35.57049 | 1.18969 |
| μ [Debye] | 3.13434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.55945464 | Eh |
| Final Single Point Energy | -2033.59673137 | |
| Nuclear Repulsion | 4566.92694517 | Eh |
| Dispersion correction | -0.037276731 | Eh |
Report data
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