GENERAL INFO
| Title: | Acrinathrin_CONF197_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453062 |
| 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 | 1.332827 |
| F2 | C30 | 1.332164 |
| F3 | C30 | 1.327700 |
| F4 | C31 | 1.328829 |
| F5 | C31 | 1.332262 |
| F6 | C31 | 1.332245 |
| O7 | C21 | 1.422438 |
| O7 | C19 | 1.345041 |
| O8 | C19 | 1.201021 |
| O9 | C26 | 1.401610 |
| O9 | C22 | 1.361315 |
| O10 | C22 | 1.199346 |
| O11 | C33 | 1.369230 |
| O11 | C28 | 1.356804 |
| N12 | C24 | 1.148497 |
| C13 | C16 | 1.510269 |
| C13 | C15 | 1.510193 |
| C13 | C17 | 1.509352 |
| C13 | C14 | 1.507601 |
| C14 | C18 | 1.464157 |
| C14 | C15 | 1.526405 |
| C14 | H39 | 1.080568 |
| C15 | H40 | 1.083568 |
| C15 | C19 | 1.476395 |
| C16 | H43 | 1.090072 |
| C16 | H42 | 1.091124 |
| C16 | H41 | 1.090860 |
| C17 | H46 | 1.090818 |
| C17 | H44 | 1.085656 |
| C17 | H45 | 1.091079 |
| C18 | C20 | 1.340305 |
| C18 | H47 | 1.081661 |
| C20 | H48 | 1.081746 |
| C20 | C22 | 1.464385 |
| C21 | C24 | 1.464810 |
| C21 | C23 | 1.509659 |
| C21 | H49 | 1.094598 |
| C23 | C27 | 1.384300 |
| C23 | C25 | 1.390323 |
| C25 | H50 | 1.083282 |
| C25 | C28 | 1.386861 |
| C26 | H51 | 1.096342 |
| C26 | C30 | 1.530021 |
| C26 | C31 | 1.530627 |
| C27 | H52 | 1.081813 |
| C27 | C29 | 1.388131 |
| C28 | C32 | 1.391968 |
| C29 | C32 | 1.382131 |
| C29 | H53 | 1.081583 |
| C32 | H54 | 1.082006 |
| C33 | C35 | 1.388943 |
| C33 | C34 | 1.385632 |
| C34 | H55 | 1.082074 |
| C34 | C36 | 1.387198 |
| C35 | H56 | 1.082620 |
| C35 | C37 | 1.385449 |
| C36 | H57 | 1.081897 |
| C36 | C38 | 1.386255 |
| C37 | C38 | 1.387916 |
| C37 | H58 | 1.081710 |
| C38 | H59 | 1.081421 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56706678 | Eh |
| Nuclear Repulsion | 4068.01834705 | Eh |
| Electronic Energy | -6101.58541382 | Eh |
| One Electron Energy | -10882.31090894 | Eh |
| Two Electron Energy | 4780.72549512 | Eh |
| Potential Energy | -4059.39650607 | Eh |
| Kinetic Energy | 2025.82943930 | Eh |
| Virial Ratio | 2.00381949 | |
| Dispersion correction | -0.029610059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.57675 | 58.52682 | -0.04993 |
| y | -68.30463 | 66.58304 | -1.72159 |
| z | 22.99619 | -23.06883 | -0.07264 |
| μ [Debye] | 4.38165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56706678 | Eh |
| Final Single Point Energy | -2033.59667683 | |
| Nuclear Repulsion | 4068.01834705 | Eh |
| Dispersion correction | -0.029610059 | Eh |
Report data
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