GENERAL INFO
| Title: | Acrinathrin_CONF143_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453056 |
| 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 | 1.330976 |
| F2 | C30 | 1.327252 |
| F3 | C30 | 1.333060 |
| F4 | C31 | 1.332417 |
| F5 | C31 | 1.327192 |
| F6 | C31 | 1.331318 |
| O7 | C19 | 1.341747 |
| O7 | C21 | 1.429267 |
| O8 | C19 | 1.203200 |
| O9 | C26 | 1.400174 |
| O9 | C22 | 1.360188 |
| O10 | C22 | 1.199130 |
| O11 | C33 | 1.368908 |
| O11 | C28 | 1.359816 |
| N12 | C24 | 1.148106 |
| C13 | C14 | 1.506018 |
| C13 | C17 | 1.508903 |
| C13 | C16 | 1.510102 |
| C13 | C15 | 1.512208 |
| C14 | C18 | 1.466687 |
| C14 | H39 | 1.081470 |
| C14 | C15 | 1.525889 |
| C15 | C19 | 1.476899 |
| C15 | H40 | 1.083502 |
| C16 | H41 | 1.090027 |
| C16 | H43 | 1.091341 |
| C16 | H42 | 1.090795 |
| C17 | H44 | 1.090991 |
| C17 | H45 | 1.086254 |
| C17 | H46 | 1.091614 |
| C18 | H47 | 1.081540 |
| C18 | C20 | 1.338462 |
| C20 | H48 | 1.081686 |
| C20 | C22 | 1.462897 |
| C21 | C24 | 1.463146 |
| C21 | C23 | 1.509496 |
| C21 | H49 | 1.094244 |
| C23 | C25 | 1.387288 |
| C23 | C27 | 1.389865 |
| C25 | H50 | 1.082187 |
| C25 | C28 | 1.389325 |
| C26 | H51 | 1.096808 |
| C26 | C30 | 1.529957 |
| C26 | C31 | 1.532642 |
| C27 | H52 | 1.082530 |
| C27 | C29 | 1.385126 |
| C28 | C32 | 1.387924 |
| C29 | H53 | 1.081896 |
| C29 | C32 | 1.386416 |
| C32 | H54 | 1.082354 |
| C33 | C34 | 1.387288 |
| C33 | C35 | 1.390489 |
| C34 | H55 | 1.082505 |
| C34 | C36 | 1.386933 |
| C35 | H56 | 1.082807 |
| C35 | C37 | 1.386391 |
| C36 | C38 | 1.387471 |
| C36 | H57 | 1.082161 |
| C37 | C38 | 1.387318 |
| C37 | H58 | 1.082956 |
| C38 | H59 | 1.081793 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56549247 | Eh |
| Nuclear Repulsion | 4166.18256276 | Eh |
| Electronic Energy | -6199.74805522 | Eh |
| One Electron Energy | -11078.19892929 | Eh |
| Two Electron Energy | 4878.45087407 | Eh |
| Potential Energy | -4059.39161874 | Eh |
| Kinetic Energy | 2025.82612627 | Eh |
| Virial Ratio | 2.00382035 | |
| Dispersion correction | -0.031852662 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.79829 | 64.63299 | -0.16529 |
| y | -35.76307 | 35.31801 | -0.44506 |
| z | 30.63854 | -29.10190 | 1.53664 |
| μ [Debye] | 4.08800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56549247 | Eh |
| Final Single Point Energy | -2033.59734513 | |
| Nuclear Repulsion | 4166.18256276 | Eh |
| Dispersion correction | -0.031852662 | Eh |
Report data
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