GENERAL INFO
| Title: | Acrinathrin_CONF108_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453048 |
| 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 | 1.327081 |
| F2 | C30 | 1.333044 |
| F3 | C30 | 1.333259 |
| F4 | C31 | 1.331847 |
| F5 | C31 | 1.333631 |
| F6 | C31 | 1.327897 |
| O7 | C19 | 1.346082 |
| O7 | C21 | 1.423060 |
| O8 | C19 | 1.198520 |
| O9 | C26 | 1.400808 |
| O9 | C22 | 1.359606 |
| O10 | C22 | 1.198857 |
| O11 | C33 | 1.369503 |
| O11 | C28 | 1.355605 |
| N12 | C24 | 1.148504 |
| C13 | C15 | 1.516014 |
| C13 | C16 | 1.513087 |
| C13 | C17 | 1.509850 |
| C13 | C14 | 1.493528 |
| C14 | H39 | 1.083470 |
| C14 | C18 | 1.474990 |
| C14 | C15 | 1.526990 |
| C15 | C19 | 1.477622 |
| C15 | H40 | 1.082981 |
| C16 | H41 | 1.091080 |
| C16 | H42 | 1.090959 |
| C16 | H43 | 1.090473 |
| C17 | H44 | 1.090735 |
| C17 | H45 | 1.091394 |
| C17 | H46 | 1.085331 |
| C18 | H47 | 1.083999 |
| C18 | C20 | 1.336367 |
| C20 | H48 | 1.081222 |
| C20 | C22 | 1.463459 |
| C21 | H49 | 1.093582 |
| C21 | C23 | 1.508192 |
| C21 | C24 | 1.464631 |
| C23 | C25 | 1.387545 |
| C23 | C27 | 1.388937 |
| C25 | H50 | 1.083234 |
| C25 | C28 | 1.391314 |
| C26 | C30 | 1.531381 |
| C26 | H51 | 1.096503 |
| C26 | C31 | 1.528923 |
| C27 | C29 | 1.384806 |
| C27 | H52 | 1.082742 |
| C28 | C32 | 1.388679 |
| C29 | C32 | 1.384982 |
| C29 | H53 | 1.081875 |
| C32 | H54 | 1.081737 |
| C33 | C34 | 1.388902 |
| C33 | C35 | 1.385247 |
| C34 | C36 | 1.385541 |
| C34 | H55 | 1.082705 |
| C35 | C37 | 1.386981 |
| C35 | H56 | 1.081157 |
| C36 | C38 | 1.387895 |
| C36 | H57 | 1.081912 |
| C37 | H58 | 1.081766 |
| C37 | C38 | 1.386214 |
| C38 | H59 | 1.081399 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.55881663 | Eh |
| Nuclear Repulsion | 4589.41932660 | Eh |
| Electronic Energy | -6622.97814323 | Eh |
| One Electron Energy | -11925.37247584 | Eh |
| Two Electron Energy | 5302.39433262 | Eh |
| Potential Energy | -4059.41360105 | Eh |
| Kinetic Energy | 2025.85478442 | Eh |
| Virial Ratio | 2.00380286 | |
| Dispersion correction | -0.037048862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.77389 | 52.83446 | 0.06057 |
| y | 5.52413 | -4.77565 | 0.74848 |
| z | -12.74126 | 12.72303 | -0.01823 |
| μ [Debye] | 1.90926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.55881663 | Eh |
| Final Single Point Energy | -2033.59586549 | |
| Nuclear Repulsion | 4589.4193266 | Eh |
| Dispersion correction | -0.037048862 | Eh |
Report data
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