GENERAL INFO
| Title: | Acrinathrin_CONF194_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453128 |
| 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 | 1.330925 |
| F2 | C30 | 1.332656 |
| F3 | C30 | 1.333695 |
| F4 | C31 | 1.332790 |
| F5 | C31 | 1.331198 |
| F6 | C31 | 1.330819 |
| O7 | C19 | 1.338937 |
| O7 | C21 | 1.421090 |
| O8 | C19 | 1.204394 |
| O9 | C22 | 1.358889 |
| O9 | C26 | 1.403685 |
| O10 | C22 | 1.201990 |
| O11 | C33 | 1.372568 |
| O11 | C28 | 1.361071 |
| N12 | C24 | 1.148613 |
| C13 | C15 | 1.521602 |
| C13 | C16 | 1.510474 |
| C13 | C17 | 1.508996 |
| C13 | C14 | 1.491574 |
| C14 | H39 | 1.085688 |
| C14 | C18 | 1.477666 |
| C14 | C15 | 1.523330 |
| C15 | H40 | 1.083533 |
| C15 | C19 | 1.472486 |
| C16 | H43 | 1.090826 |
| C16 | H41 | 1.091704 |
| C16 | H42 | 1.091387 |
| C17 | H45 | 1.091777 |
| C17 | H44 | 1.091194 |
| C17 | H46 | 1.087078 |
| C18 | C20 | 1.337522 |
| C18 | H47 | 1.085072 |
| C20 | C22 | 1.458568 |
| C20 | H48 | 1.082658 |
| C21 | H49 | 1.093568 |
| C21 | C24 | 1.466779 |
| C21 | C23 | 1.506235 |
| C23 | C25 | 1.390617 |
| C23 | C27 | 1.386094 |
| C25 | H50 | 1.084049 |
| C25 | C28 | 1.387816 |
| C26 | C31 | 1.528678 |
| C26 | H51 | 1.096555 |
| C26 | C30 | 1.528408 |
| C27 | H52 | 1.082202 |
| C27 | C29 | 1.388471 |
| C28 | C32 | 1.391466 |
| C29 | C32 | 1.383132 |
| C29 | H53 | 1.081123 |
| C32 | H54 | 1.082793 |
| C33 | C34 | 1.388880 |
| C33 | C35 | 1.385502 |
| C34 | H55 | 1.083659 |
| C34 | C36 | 1.386635 |
| C35 | C37 | 1.388597 |
| C35 | H56 | 1.082795 |
| C36 | C38 | 1.389153 |
| C36 | H57 | 1.082461 |
| C37 | C38 | 1.387396 |
| C37 | H58 | 1.082329 |
| C38 | H59 | 1.082065 |
Solvation input
| CPCM Dielectric | -0.04086047Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.58520588 | Eh |
| Nuclear Repulsion | 4552.00816149 | Eh |
| Electronic Energy | -6585.59336737 | Eh |
| One Electron Energy | -11849.28169552 | Eh |
| Two Electron Energy | 5263.68832816 | Eh |
| Potential Energy | -4059.35981320 | Eh |
| Kinetic Energy | 2025.77460732 | Eh |
| Virial Ratio | 2.00385561 | |
| Dispersion correction | -0.038315115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -52.11519 | 53.24614 | 1.13095 |
| y | -5.33699 | 5.62692 | 0.28993 |
| z | 43.39706 | -41.17002 | 2.22704 |
| μ [Debye] | 6.39140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58520588 | Eh |
| Final Single Point Energy | -2033.62352099 | |
| CPCM Dielectric | -0.04086047 | Eh |
| Nuclear Repulsion | 4552.00816149 | Eh |
| Dispersion correction | -0.038315115 | Eh |
Report data
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