GENERAL INFO
| Title: | Acrinathrin_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453083 |
| 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 | 1.331253 |
| F2 | C30 | 1.331927 |
| F3 | C30 | 1.332608 |
| F4 | C31 | 1.332050 |
| F5 | C31 | 1.333883 |
| F6 | C31 | 1.332639 |
| O7 | C19 | 1.349559 |
| O7 | C21 | 1.418585 |
| O8 | C19 | 1.202947 |
| O9 | C22 | 1.356406 |
| O9 | C26 | 1.404732 |
| O10 | C22 | 1.202297 |
| O11 | C28 | 1.361856 |
| O11 | C33 | 1.369767 |
| N12 | C24 | 1.148920 |
| C13 | C16 | 1.510036 |
| C13 | C17 | 1.508020 |
| C13 | C15 | 1.522777 |
| C13 | C14 | 1.488495 |
| C14 | H39 | 1.087812 |
| C14 | C18 | 1.479886 |
| C14 | C15 | 1.516774 |
| C15 | H40 | 1.083116 |
| C15 | C19 | 1.469335 |
| C16 | H43 | 1.091562 |
| C16 | H42 | 1.091808 |
| C16 | H41 | 1.090774 |
| C17 | H44 | 1.091894 |
| C17 | H46 | 1.091514 |
| C17 | H45 | 1.087650 |
| C18 | H47 | 1.085785 |
| C18 | C20 | 1.335636 |
| C20 | C22 | 1.462303 |
| C20 | H48 | 1.082204 |
| C21 | C24 | 1.468689 |
| C21 | H49 | 1.093216 |
| C21 | C23 | 1.506508 |
| C23 | C27 | 1.390858 |
| C23 | C25 | 1.386607 |
| C25 | C28 | 1.390470 |
| C25 | H50 | 1.083304 |
| C26 | H51 | 1.096349 |
| C26 | C31 | 1.530319 |
| C26 | C30 | 1.529973 |
| C27 | C29 | 1.385028 |
| C27 | H52 | 1.083032 |
| C28 | C32 | 1.387426 |
| C29 | H53 | 1.082083 |
| C29 | C32 | 1.387474 |
| C32 | H54 | 1.082910 |
| C33 | C34 | 1.387447 |
| C33 | C35 | 1.389849 |
| C34 | C36 | 1.387721 |
| C34 | H55 | 1.083158 |
| C35 | C37 | 1.387391 |
| C35 | H56 | 1.083290 |
| C36 | C38 | 1.387967 |
| C36 | H57 | 1.082609 |
| C37 | C38 | 1.388943 |
| C37 | H58 | 1.082581 |
| C38 | H59 | 1.082083 |
Solvation input
| CPCM Dielectric | -0.03665348Eh |
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 | -2033.58784717 | Eh |
| Nuclear Repulsion | 4338.93604161 | Eh |
| Electronic Energy | -6372.52388877 | Eh |
| One Electron Energy | -11426.34721477 | Eh |
| Two Electron Energy | 5053.82332599 | Eh |
| Potential Energy | -4059.33820929 | Eh |
| Kinetic Energy | 2025.75036212 | Eh |
| Virial Ratio | 2.00386893 | |
| Dispersion correction | -0.032371107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -64.86690 | 62.01273 | -2.85418 |
| y | -18.41733 | 18.90618 | 0.48885 |
| z | 39.96040 | -37.74919 | 2.21121 |
| μ [Debye] | 9.26092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58784717 | Eh |
| Final Single Point Energy | -2033.62021827 | |
| CPCM Dielectric | -0.03665348 | Eh |
| Nuclear Repulsion | 4338.93604161 | Eh |
| Dispersion correction | -0.032371107 | Eh |
Report data
This HTML file
