GENERAL INFO
| Title: | Acrinathrin_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453067 |
| 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 | 1.333081 |
| F2 | C30 | 1.330818 |
| F3 | C30 | 1.330379 |
| F4 | C31 | 1.329102 |
| F5 | C31 | 1.333036 |
| F6 | C31 | 1.331418 |
| O7 | C19 | 1.353967 |
| O7 | C21 | 1.411035 |
| O8 | C19 | 1.197128 |
| O9 | C22 | 1.362712 |
| O9 | C26 | 1.400538 |
| O10 | C22 | 1.199899 |
| O11 | C33 | 1.363428 |
| O11 | C28 | 1.366489 |
| N12 | C24 | 1.148197 |
| C13 | C17 | 1.510151 |
| C13 | C16 | 1.511837 |
| C13 | C15 | 1.502752 |
| C13 | C14 | 1.505976 |
| C14 | C18 | 1.463008 |
| C14 | H39 | 1.080286 |
| C14 | C15 | 1.536399 |
| C15 | H40 | 1.083617 |
| C15 | C19 | 1.476438 |
| C16 | H42 | 1.090416 |
| C16 | H41 | 1.091118 |
| C16 | H43 | 1.090751 |
| C17 | H45 | 1.090606 |
| C17 | H44 | 1.084418 |
| C17 | H46 | 1.090846 |
| C18 | H47 | 1.083465 |
| C18 | C20 | 1.339843 |
| C20 | H48 | 1.081416 |
| C20 | C22 | 1.464088 |
| C21 | C23 | 1.517387 |
| C21 | H49 | 1.094547 |
| C21 | C24 | 1.469283 |
| C23 | C25 | 1.386849 |
| C23 | C27 | 1.389077 |
| C25 | H50 | 1.082454 |
| C25 | C28 | 1.385478 |
| C26 | H51 | 1.096504 |
| C26 | C31 | 1.530058 |
| C26 | C30 | 1.529865 |
| C27 | H52 | 1.082657 |
| C27 | C29 | 1.385584 |
| C28 | C32 | 1.384967 |
| C29 | C32 | 1.385183 |
| C29 | H53 | 1.081510 |
| C32 | H54 | 1.081925 |
| C33 | C34 | 1.390856 |
| C33 | C35 | 1.390016 |
| C34 | H55 | 1.081938 |
| C34 | C36 | 1.383644 |
| C35 | C37 | 1.389269 |
| C35 | H56 | 1.081689 |
| C36 | H57 | 1.081074 |
| C36 | C38 | 1.389311 |
| C37 | C38 | 1.385649 |
| C37 | H58 | 1.082223 |
| C38 | H59 | 1.081326 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56261003 | Eh |
| Nuclear Repulsion | 4489.96084583 | Eh |
| Electronic Energy | -6523.52345586 | Eh |
| One Electron Energy | -11726.24982176 | Eh |
| Two Electron Energy | 5202.72636590 | Eh |
| Potential Energy | -4059.39648809 | Eh |
| Kinetic Energy | 2025.83387807 | Eh |
| Virial Ratio | 2.00381509 | |
| Dispersion correction | -0.036714123 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.62417 | 57.53696 | -0.08721 |
| y | 2.78225 | -2.62974 | 0.15251 |
| z | 15.72883 | -15.96828 | -0.23946 |
| μ [Debye] | 0.75489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56261003 | Eh |
| Final Single Point Energy | -2033.59932415 | |
| Nuclear Repulsion | 4489.96084583 | Eh |
| Dispersion correction | -0.036714123 | Eh |
Report data
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