GENERAL INFO
| Title: | Acrinathrin_CONF260_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453156 |
| 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 | 1.335075 |
| F2 | C30 | 1.330991 |
| F3 | C30 | 1.331125 |
| F4 | C31 | 1.332504 |
| F5 | C31 | 1.331836 |
| F6 | C31 | 1.332093 |
| O7 | C21 | 1.418696 |
| O7 | C19 | 1.347112 |
| O8 | C19 | 1.203482 |
| O9 | C26 | 1.402702 |
| O9 | C22 | 1.357371 |
| O10 | C22 | 1.201311 |
| O11 | C33 | 1.369901 |
| O11 | C28 | 1.361700 |
| N12 | C24 | 1.148245 |
| C13 | C17 | 1.508280 |
| C13 | C16 | 1.508429 |
| C13 | C15 | 1.527596 |
| C13 | C14 | 1.489570 |
| C14 | H39 | 1.087759 |
| C14 | C18 | 1.479599 |
| C14 | C15 | 1.509430 |
| C15 | H40 | 1.083413 |
| C15 | C19 | 1.469374 |
| C16 | H41 | 1.091864 |
| C16 | H42 | 1.091594 |
| C16 | H43 | 1.090468 |
| C17 | H45 | 1.091783 |
| C17 | H46 | 1.091679 |
| C17 | H44 | 1.088187 |
| C18 | H47 | 1.085612 |
| C18 | C20 | 1.334814 |
| C20 | C22 | 1.460376 |
| C20 | H48 | 1.082280 |
| C21 | C23 | 1.512148 |
| C21 | H49 | 1.094428 |
| C21 | C24 | 1.464531 |
| C23 | C27 | 1.386770 |
| C23 | C25 | 1.388171 |
| C25 | H50 | 1.083766 |
| C25 | C28 | 1.387101 |
| C26 | H51 | 1.096822 |
| C26 | C31 | 1.527746 |
| C26 | C30 | 1.528334 |
| C27 | C29 | 1.387471 |
| C27 | H52 | 1.082606 |
| C28 | C32 | 1.391100 |
| C29 | H53 | 1.082036 |
| C29 | C32 | 1.385942 |
| C32 | H54 | 1.082417 |
| C33 | C34 | 1.386844 |
| C33 | C35 | 1.389281 |
| C34 | C36 | 1.387997 |
| C34 | H55 | 1.082863 |
| C35 | H56 | 1.083161 |
| C35 | C37 | 1.387305 |
| C36 | C38 | 1.387743 |
| C36 | H57 | 1.082402 |
| C37 | H58 | 1.082372 |
| C37 | C38 | 1.389067 |
| C38 | H59 | 1.082049 |
Solvation input
| CPCM Dielectric | -0.03918247Eh |
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 | -2033.58790012 | Eh |
| Nuclear Repulsion | 4310.95244426 | Eh |
| Electronic Energy | -6344.54034438 | Eh |
| One Electron Energy | -11369.38220544 | Eh |
| Two Electron Energy | 5024.84186106 | Eh |
| Potential Energy | -4059.36387867 | Eh |
| Kinetic Energy | 2025.77597855 | Eh |
| Virial Ratio | 2.00385626 | |
| Dispersion correction | -0.032502500 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -66.17665 | 65.45839 | -0.71825 |
| y | -28.11524 | 28.01121 | -0.10404 |
| z | 44.15203 | -41.31154 | 2.84049 |
| μ [Debye] | 7.45188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58790012 | Eh |
| Final Single Point Energy | -2033.62040262 | |
| CPCM Dielectric | -0.03918247 | Eh |
| Nuclear Repulsion | 4310.95244426 | Eh |
| Dispersion correction | -0.032502500 | Eh |
Report data
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