GENERAL INFO
| Title: | Acrinathrin_CONF181_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453061 |
| 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 | 1.333387 |
| F2 | C30 | 1.331441 |
| F3 | C30 | 1.327744 |
| F4 | C31 | 1.328916 |
| F5 | C31 | 1.332424 |
| F6 | C31 | 1.332693 |
| O7 | C21 | 1.419251 |
| O7 | C19 | 1.346526 |
| O8 | C19 | 1.199868 |
| O9 | C22 | 1.361398 |
| O9 | C26 | 1.401015 |
| O10 | C22 | 1.199313 |
| O11 | C33 | 1.368806 |
| O11 | C28 | 1.357159 |
| N12 | C24 | 1.148519 |
| C13 | C16 | 1.509796 |
| C13 | C14 | 1.509490 |
| C13 | C17 | 1.509748 |
| C13 | C15 | 1.510874 |
| C14 | C18 | 1.464429 |
| C14 | C15 | 1.521486 |
| C14 | H39 | 1.080724 |
| C15 | H40 | 1.083771 |
| C15 | C19 | 1.476547 |
| C16 | H42 | 1.090142 |
| C16 | H43 | 1.090981 |
| C16 | H41 | 1.091437 |
| C17 | H44 | 1.090807 |
| C17 | H45 | 1.086169 |
| C17 | H46 | 1.091322 |
| C18 | C20 | 1.339948 |
| C18 | H47 | 1.081408 |
| C20 | C22 | 1.464431 |
| C20 | H48 | 1.081758 |
| C21 | C24 | 1.464937 |
| C21 | H49 | 1.095034 |
| C21 | C23 | 1.511319 |
| C23 | C27 | 1.383643 |
| C23 | C25 | 1.390568 |
| C25 | H50 | 1.082966 |
| C25 | C28 | 1.387589 |
| C26 | C30 | 1.529193 |
| C26 | H51 | 1.096624 |
| C26 | C31 | 1.531180 |
| C27 | H52 | 1.082005 |
| C27 | C29 | 1.388047 |
| C28 | C32 | 1.392175 |
| C29 | C32 | 1.381710 |
| C29 | H53 | 1.081530 |
| C32 | H54 | 1.081938 |
| C33 | C35 | 1.385726 |
| C33 | C34 | 1.388669 |
| C34 | C36 | 1.385592 |
| C34 | H55 | 1.082669 |
| C35 | H56 | 1.082172 |
| C35 | C37 | 1.387284 |
| C36 | H57 | 1.081721 |
| C36 | C38 | 1.387955 |
| C37 | C38 | 1.386251 |
| C37 | H58 | 1.081954 |
| C38 | H59 | 1.081401 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56618996 | Eh |
| Nuclear Repulsion | 4104.41693713 | Eh |
| Electronic Energy | -6137.98312709 | Eh |
| One Electron Energy | -10954.96383895 | Eh |
| Two Electron Energy | 4816.98071186 | Eh |
| Potential Energy | -4059.39262237 | Eh |
| Kinetic Energy | 2025.82643240 | Eh |
| Virial Ratio | 2.00382054 | |
| Dispersion correction | -0.030418637 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.24410 | 65.16914 | -0.07496 |
| y | -53.91850 | 52.45766 | -1.46084 |
| z | 31.92021 | -31.36376 | 0.55645 |
| μ [Debye] | 3.97797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56618996 | Eh |
| Final Single Point Energy | -2033.5966086 | |
| Nuclear Repulsion | 4104.41693713 | Eh |
| Dispersion correction | -0.030418637 | Eh |
Report data
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