GENERAL INFO
| Title: | Acrinathrin_CONF48_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453072 |
| 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 | 1.333263 |
| F2 | C30 | 1.332205 |
| F3 | C30 | 1.327633 |
| F4 | C31 | 1.328096 |
| F5 | C31 | 1.332218 |
| F6 | C31 | 1.333865 |
| O7 | C21 | 1.412481 |
| O7 | C19 | 1.349870 |
| O8 | C19 | 1.199584 |
| O9 | C26 | 1.401287 |
| O9 | C22 | 1.360502 |
| O10 | C22 | 1.199781 |
| O11 | C28 | 1.357314 |
| O11 | C33 | 1.366828 |
| N12 | C24 | 1.148500 |
| C13 | C16 | 1.509302 |
| C13 | C17 | 1.509091 |
| C13 | C14 | 1.506755 |
| C13 | C15 | 1.513545 |
| C14 | C18 | 1.465962 |
| C14 | H39 | 1.080436 |
| C14 | C15 | 1.520358 |
| C15 | H40 | 1.083633 |
| C15 | C19 | 1.474647 |
| C16 | H41 | 1.090176 |
| C16 | H42 | 1.091076 |
| C16 | H43 | 1.090977 |
| C17 | H45 | 1.091285 |
| C17 | H44 | 1.086235 |
| C17 | H46 | 1.090930 |
| C18 | H47 | 1.082103 |
| C18 | C20 | 1.339707 |
| C20 | C22 | 1.463547 |
| C20 | H48 | 1.081710 |
| C21 | H49 | 1.095754 |
| C21 | C23 | 1.516722 |
| C21 | C24 | 1.465688 |
| C23 | C25 | 1.388146 |
| C23 | C27 | 1.385569 |
| C25 | H50 | 1.081402 |
| C25 | C28 | 1.389510 |
| C26 | H51 | 1.096398 |
| C26 | C31 | 1.530120 |
| C26 | C30 | 1.529030 |
| C27 | C29 | 1.386317 |
| C27 | H52 | 1.082817 |
| C28 | C32 | 1.390336 |
| C29 | H53 | 1.081500 |
| C29 | C32 | 1.382174 |
| C32 | H54 | 1.081796 |
| C33 | C34 | 1.386756 |
| C33 | C35 | 1.388880 |
| C34 | H55 | 1.082213 |
| C34 | C36 | 1.387058 |
| C35 | C37 | 1.386455 |
| C35 | H56 | 1.082651 |
| C36 | C38 | 1.386856 |
| C36 | H57 | 1.081976 |
| C37 | H58 | 1.081811 |
| C37 | C38 | 1.388230 |
| C38 | H59 | 1.081607 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56537364 | Eh |
| Nuclear Repulsion | 4179.63740846 | Eh |
| Electronic Energy | -6213.20278211 | Eh |
| One Electron Energy | -11105.08439150 | Eh |
| Two Electron Energy | 4891.88160939 | Eh |
| Potential Energy | -4059.39518059 | Eh |
| Kinetic Energy | 2025.82980695 | Eh |
| Virial Ratio | 2.00381847 | |
| Dispersion correction | -0.033164712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.22760 | 62.34006 | 0.11246 |
| y | -48.03147 | 46.59949 | -1.43198 |
| z | 29.04889 | -28.38046 | 0.66843 |
| μ [Debye] | 4.02698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56537364 | Eh |
| Final Single Point Energy | -2033.59853836 | |
| Nuclear Repulsion | 4179.63740846 | Eh |
| Dispersion correction | -0.033164712 | Eh |
Report data
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