GENERAL INFO
| Title: | Acrinathrin_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453235 |
| 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 | 1.333702 |
| F2 | C30 | 1.331736 |
| F3 | C30 | 1.331237 |
| F4 | C31 | 1.332060 |
| F5 | C31 | 1.332701 |
| F6 | C31 | 1.331590 |
| O7 | C19 | 1.337483 |
| O7 | C21 | 1.420267 |
| O8 | C19 | 1.207078 |
| O9 | C26 | 1.405402 |
| O9 | C22 | 1.361706 |
| O10 | C22 | 1.204268 |
| O11 | C28 | 1.368543 |
| O11 | C33 | 1.375758 |
| N12 | C24 | 1.149886 |
| C13 | C15 | 1.508191 |
| C13 | C16 | 1.510299 |
| C13 | C17 | 1.509784 |
| C13 | C14 | 1.509625 |
| C14 | H39 | 1.080926 |
| C14 | C18 | 1.463320 |
| C14 | C15 | 1.532410 |
| C15 | H40 | 1.083555 |
| C15 | C19 | 1.474608 |
| C16 | H41 | 1.089963 |
| C16 | H43 | 1.091296 |
| C16 | H42 | 1.090921 |
| C17 | H45 | 1.090899 |
| C17 | H46 | 1.085656 |
| C17 | H44 | 1.090914 |
| C18 | C20 | 1.342227 |
| C18 | H47 | 1.081840 |
| C20 | C22 | 1.459510 |
| C20 | H48 | 1.081598 |
| C21 | C23 | 1.512844 |
| C21 | C24 | 1.463255 |
| C21 | H49 | 1.094908 |
| C23 | C27 | 1.387652 |
| C23 | C25 | 1.385371 |
| C25 | H50 | 1.082116 |
| C25 | C28 | 1.386157 |
| C26 | C31 | 1.531610 |
| C26 | H51 | 1.095548 |
| C26 | C30 | 1.529002 |
| C27 | H52 | 1.082454 |
| C27 | C29 | 1.387197 |
| C28 | C32 | 1.386934 |
| C29 | C32 | 1.386981 |
| C29 | H53 | 1.081404 |
| C32 | H54 | 1.082252 |
| C33 | C35 | 1.386485 |
| C33 | C34 | 1.390842 |
| C34 | C36 | 1.387428 |
| C34 | H55 | 1.082670 |
| C35 | H56 | 1.082440 |
| C35 | C37 | 1.387660 |
| C36 | C38 | 1.388193 |
| C36 | H57 | 1.082080 |
| C37 | C38 | 1.388049 |
| C37 | H58 | 1.081027 |
| C38 | H59 | 1.081139 |
Solvation input
| CPCM Dielectric | -0.04692950Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.57281109 | Eh |
| Nuclear Repulsion | 4497.00904570 | Eh |
| Electronic Energy | -6530.58185679 | Eh |
| One Electron Energy | -11739.46822852 | Eh |
| Two Electron Energy | 5208.88637173 | Eh |
| Potential Energy | -4059.29826801 | Eh |
| Kinetic Energy | 2025.72545692 | Eh |
| Virial Ratio | 2.00387385 | |
| Dispersion correction | -0.039355856 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.27917 | 59.36200 | -0.91717 |
| y | 2.20396 | -1.42029 | 0.78367 |
| z | -16.81421 | 15.59530 | -1.21891 |
| μ [Debye] | 4.35907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57281109 | Eh |
| Final Single Point Energy | -2033.61216695 | |
| CPCM Dielectric | -0.0469295 | Eh |
| Nuclear Repulsion | 4497.0090457 | Eh |
| Dispersion correction | -0.039355856 | Eh |
Report data
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