GENERAL INFO
| Title: | Acrinathrin_CONF162_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453116 |
| 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 | 1.331142 |
| F2 | C30 | 1.332295 |
| F3 | C30 | 1.332378 |
| F4 | C31 | 1.333750 |
| F5 | C31 | 1.331263 |
| F6 | C31 | 1.331450 |
| O7 | C21 | 1.427424 |
| O7 | C19 | 1.343323 |
| O8 | C19 | 1.204399 |
| O9 | C22 | 1.360260 |
| O9 | C26 | 1.403475 |
| O10 | C22 | 1.202351 |
| O11 | C33 | 1.370298 |
| O11 | C28 | 1.363320 |
| N12 | C24 | 1.148132 |
| C13 | C14 | 1.508982 |
| C13 | C17 | 1.509109 |
| C13 | C16 | 1.508874 |
| C13 | C15 | 1.512130 |
| C14 | C18 | 1.464005 |
| C14 | H39 | 1.081178 |
| C14 | C15 | 1.526483 |
| C15 | H40 | 1.083480 |
| C15 | C19 | 1.473155 |
| C16 | H41 | 1.090292 |
| C16 | H43 | 1.091760 |
| C16 | H42 | 1.091322 |
| C17 | H44 | 1.091175 |
| C17 | H45 | 1.086341 |
| C17 | H46 | 1.091483 |
| C18 | H47 | 1.081744 |
| C18 | C20 | 1.341238 |
| C20 | H48 | 1.082138 |
| C20 | C22 | 1.460162 |
| C21 | C24 | 1.463781 |
| C21 | H49 | 1.094452 |
| C21 | C23 | 1.509126 |
| C23 | C25 | 1.386511 |
| C23 | C27 | 1.390863 |
| C25 | H50 | 1.082810 |
| C25 | C28 | 1.389259 |
| C26 | C30 | 1.529824 |
| C26 | H51 | 1.096602 |
| C26 | C31 | 1.530450 |
| C27 | H52 | 1.083218 |
| C27 | C29 | 1.385386 |
| C28 | C32 | 1.386961 |
| C29 | C32 | 1.387159 |
| C29 | H53 | 1.081902 |
| C32 | H54 | 1.082787 |
| C33 | C35 | 1.387268 |
| C33 | C34 | 1.390231 |
| C34 | H55 | 1.083047 |
| C34 | C36 | 1.387167 |
| C35 | H56 | 1.082926 |
| C35 | C37 | 1.387667 |
| C36 | C38 | 1.388680 |
| C36 | H57 | 1.082513 |
| C37 | C38 | 1.387799 |
| C37 | H58 | 1.082391 |
| C38 | H59 | 1.081995 |
Solvation input
| CPCM Dielectric | -0.03681843Eh |
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 | -2033.59037818 | Eh |
| Nuclear Repulsion | 4139.17596830 | Eh |
| Electronic Energy | -6172.76634647 | Eh |
| One Electron Energy | -11024.22583721 | Eh |
| Two Electron Energy | 4851.45949074 | Eh |
| Potential Energy | -4059.33279811 | Eh |
| Kinetic Energy | 2025.74241993 | Eh |
| Virial Ratio | 2.00387411 | |
| Dispersion correction | -0.031225090 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -66.04117 | 65.91505 | -0.12612 |
| y | -35.30702 | 35.09771 | -0.20931 |
| z | 30.21523 | -28.51220 | 1.70303 |
| μ [Debye] | 4.37310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59037818 | Eh |
| Final Single Point Energy | -2033.62160326 | |
| CPCM Dielectric | -0.03681843 | Eh |
| Nuclear Repulsion | 4139.1759683 | Eh |
| Dispersion correction | -0.031225090 | Eh |
Report data
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