GENERAL INFO
| Title: | Acrinathrin_CONF214_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453063 |
| 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 | 1.327724 |
| F2 | C30 | 1.333369 |
| F3 | C30 | 1.332468 |
| F4 | C31 | 1.334110 |
| F5 | C31 | 1.328651 |
| F6 | C31 | 1.331211 |
| O7 | C21 | 1.417595 |
| O7 | C19 | 1.346874 |
| O8 | C19 | 1.200344 |
| O9 | C22 | 1.359400 |
| O9 | C26 | 1.400480 |
| O10 | C22 | 1.199483 |
| O11 | C28 | 1.358706 |
| O11 | C33 | 1.368601 |
| N12 | C24 | 1.148612 |
| C13 | C17 | 1.509393 |
| C13 | C15 | 1.510835 |
| C13 | C14 | 1.506117 |
| C13 | C16 | 1.510719 |
| C14 | C18 | 1.463728 |
| C14 | C15 | 1.526769 |
| C14 | H39 | 1.080363 |
| C15 | H40 | 1.083502 |
| C15 | C19 | 1.475548 |
| C16 | H41 | 1.090149 |
| C16 | H42 | 1.090725 |
| C16 | H43 | 1.091165 |
| C17 | H46 | 1.085510 |
| C17 | H45 | 1.090812 |
| C17 | H44 | 1.091051 |
| C18 | C20 | 1.339003 |
| C18 | H47 | 1.081666 |
| C20 | C22 | 1.463577 |
| C20 | H48 | 1.081648 |
| C21 | C23 | 1.512061 |
| C21 | H49 | 1.095312 |
| C21 | C24 | 1.464791 |
| C23 | C25 | 1.384697 |
| C23 | C27 | 1.388897 |
| C25 | H50 | 1.083463 |
| C25 | C28 | 1.390243 |
| C26 | C30 | 1.529981 |
| C26 | H51 | 1.096502 |
| C26 | C31 | 1.530271 |
| C27 | C29 | 1.385231 |
| C27 | H52 | 1.081781 |
| C28 | C32 | 1.387265 |
| C29 | C32 | 1.385748 |
| C29 | H53 | 1.081695 |
| C32 | H54 | 1.081832 |
| C33 | C34 | 1.386410 |
| C33 | C35 | 1.389655 |
| C34 | C36 | 1.386842 |
| C34 | H55 | 1.082076 |
| C35 | C37 | 1.385714 |
| C35 | H56 | 1.082570 |
| C36 | H57 | 1.081953 |
| C36 | C38 | 1.386691 |
| C37 | C38 | 1.387441 |
| C37 | H58 | 1.081969 |
| C38 | H59 | 1.081432 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56630007 | Eh |
| Nuclear Repulsion | 4022.22239788 | Eh |
| Electronic Energy | -6055.78869795 | Eh |
| One Electron Energy | -10790.56367558 | Eh |
| Two Electron Energy | 4734.77497762 | Eh |
| Potential Energy | -4059.40624975 | Eh |
| Kinetic Energy | 2025.83994967 | Eh |
| Virial Ratio | 2.00381390 | |
| Dispersion correction | -0.029251706 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.39854 | 73.65443 | -0.74411 |
| y | -44.17200 | 43.99884 | -0.17317 |
| z | 27.09082 | -25.70514 | 1.38568 |
| μ [Debye] | 4.02200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56630007 | Eh |
| Final Single Point Energy | -2033.59555178 | |
| Nuclear Repulsion | 4022.22239788 | Eh |
| Dispersion correction | -0.029251706 | Eh |
Report data
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