GENERAL INFO
| Title: | Acrinathrin_CONF215_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453140 |
| 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 | 1.333421 |
| F2 | C30 | 1.332429 |
| F3 | C30 | 1.331371 |
| F4 | C31 | 1.332007 |
| F5 | C31 | 1.331456 |
| F6 | C31 | 1.334093 |
| O7 | C21 | 1.418421 |
| O7 | C19 | 1.345133 |
| O8 | C19 | 1.203837 |
| O9 | C22 | 1.359062 |
| O9 | C26 | 1.402782 |
| O10 | C22 | 1.202647 |
| O11 | C28 | 1.363575 |
| O11 | C33 | 1.370891 |
| N12 | C24 | 1.148368 |
| C13 | C17 | 1.509005 |
| C13 | C15 | 1.510175 |
| C13 | C14 | 1.507644 |
| C13 | C16 | 1.509416 |
| C14 | C18 | 1.461844 |
| C14 | C15 | 1.528451 |
| C14 | H39 | 1.080460 |
| C15 | H40 | 1.083383 |
| C15 | C19 | 1.471796 |
| C16 | H42 | 1.090418 |
| C16 | H43 | 1.091319 |
| C16 | H41 | 1.091635 |
| C17 | H44 | 1.091254 |
| C17 | H45 | 1.086092 |
| C17 | H46 | 1.091456 |
| C18 | C20 | 1.341067 |
| C18 | H47 | 1.082105 |
| C20 | C22 | 1.459442 |
| C20 | H48 | 1.082129 |
| C21 | C24 | 1.464637 |
| C21 | H49 | 1.095162 |
| C21 | C23 | 1.512293 |
| C23 | C25 | 1.385918 |
| C23 | C27 | 1.389860 |
| C25 | H50 | 1.083816 |
| C25 | C28 | 1.389989 |
| C26 | C30 | 1.528243 |
| C26 | H51 | 1.096568 |
| C26 | C31 | 1.529685 |
| C27 | C29 | 1.386056 |
| C27 | H52 | 1.082482 |
| C28 | C32 | 1.387106 |
| C29 | C32 | 1.386819 |
| C29 | H53 | 1.081980 |
| C32 | H54 | 1.082678 |
| C33 | C34 | 1.386827 |
| C33 | C35 | 1.389801 |
| C34 | C36 | 1.388087 |
| C34 | H55 | 1.082861 |
| C35 | C37 | 1.386824 |
| C35 | H56 | 1.083032 |
| C36 | H57 | 1.082357 |
| C36 | C38 | 1.387772 |
| C37 | C38 | 1.388648 |
| C37 | H58 | 1.082396 |
| C38 | H59 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03775395Eh |
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 | -2033.59103925 | Eh |
| Nuclear Repulsion | 4021.27691762 | Eh |
| Electronic Energy | -6054.86795687 | Eh |
| One Electron Energy | -10788.76021042 | Eh |
| Two Electron Energy | 4733.89225355 | Eh |
| Potential Energy | -4059.34810289 | Eh |
| Kinetic Energy | 2025.75706364 | Eh |
| Virial Ratio | 2.00386718 | |
| Dispersion correction | -0.029301218 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -75.18729 | 74.37303 | -0.81426 |
| y | -42.34064 | 42.35930 | 0.01866 |
| z | 26.61472 | -25.26516 | 1.34956 |
| μ [Debye] | 4.00660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59103925 | Eh |
| Final Single Point Energy | -2033.62034047 | |
| CPCM Dielectric | -0.03775395 | Eh |
| Nuclear Repulsion | 4021.27691762 | Eh |
| Dispersion correction | -0.029301218 | Eh |
Report data
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