GENERAL INFO
| Title: | Acrinathrin_CONF91_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453077 |
| 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 | 1.335644 |
| F2 | C30 | 1.328695 |
| F3 | C30 | 1.329526 |
| F4 | C31 | 1.333417 |
| F5 | C31 | 1.330357 |
| F6 | C31 | 1.330420 |
| O7 | C19 | 1.346120 |
| O7 | C21 | 1.422650 |
| O8 | C19 | 1.201315 |
| O9 | C22 | 1.354389 |
| O9 | C26 | 1.405191 |
| O10 | C22 | 1.198712 |
| O11 | C33 | 1.368654 |
| O11 | C28 | 1.358161 |
| N12 | C24 | 1.148760 |
| C13 | C16 | 1.510616 |
| C13 | C15 | 1.517911 |
| C13 | C17 | 1.509038 |
| C13 | C14 | 1.491852 |
| C14 | H39 | 1.087411 |
| C14 | C18 | 1.481064 |
| C14 | C15 | 1.513778 |
| C15 | H40 | 1.082811 |
| C15 | C19 | 1.473597 |
| C16 | H43 | 1.091011 |
| C16 | H42 | 1.091374 |
| C16 | H41 | 1.090622 |
| C17 | H46 | 1.091293 |
| C17 | H44 | 1.091810 |
| C17 | H45 | 1.086588 |
| C18 | H47 | 1.085471 |
| C18 | C20 | 1.333484 |
| C20 | C22 | 1.466229 |
| C20 | H48 | 1.081678 |
| C21 | H49 | 1.094287 |
| C21 | C24 | 1.464803 |
| C21 | C23 | 1.507066 |
| C23 | C27 | 1.385220 |
| C23 | C25 | 1.391296 |
| C25 | C28 | 1.386715 |
| C25 | H50 | 1.083730 |
| C26 | H51 | 1.096851 |
| C26 | C31 | 1.530394 |
| C26 | C30 | 1.529868 |
| C27 | H52 | 1.082146 |
| C27 | C29 | 1.388486 |
| C28 | C32 | 1.391030 |
| C29 | C32 | 1.382067 |
| C29 | H53 | 1.081585 |
| C32 | H54 | 1.081969 |
| C33 | C35 | 1.388980 |
| C33 | C34 | 1.385135 |
| C34 | C36 | 1.387425 |
| C34 | H55 | 1.082037 |
| C35 | H56 | 1.082633 |
| C35 | C37 | 1.385500 |
| C36 | C38 | 1.386104 |
| C36 | H57 | 1.081795 |
| C37 | C38 | 1.388170 |
| C37 | H58 | 1.082244 |
| C38 | H59 | 1.081453 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56144909 | Eh |
| Nuclear Repulsion | 4467.06318409 | Eh |
| Electronic Energy | -6500.62463318 | Eh |
| One Electron Energy | -11681.50024998 | Eh |
| Two Electron Energy | 5180.87561680 | Eh |
| Potential Energy | -4059.40799474 | Eh |
| Kinetic Energy | 2025.84654565 | Eh |
| Virial Ratio | 2.00380824 | |
| Dispersion correction | -0.034948682 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.63338 | 55.09835 | -1.53503 |
| y | -19.42600 | 19.28477 | -0.14123 |
| z | 49.38555 | -47.13757 | 2.24798 |
| μ [Debye] | 6.92828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56144909 | Eh |
| Final Single Point Energy | -2033.59639777 | |
| Nuclear Repulsion | 4467.06318409 | Eh |
| Dispersion correction | -0.034948682 | Eh |
Report data
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