GENERAL INFO
| Title: | Acrinathrin_CONF377_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453185 |
| 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 | 1.332500 |
| F2 | C30 | 1.332417 |
| F3 | C30 | 1.331290 |
| F4 | C31 | 1.331830 |
| F5 | C31 | 1.331843 |
| F6 | C31 | 1.332978 |
| O7 | C19 | 1.342971 |
| O7 | C21 | 1.417542 |
| O8 | C19 | 1.204531 |
| O9 | C26 | 1.402549 |
| O9 | C22 | 1.360406 |
| O10 | C22 | 1.202410 |
| O11 | C28 | 1.361233 |
| O11 | C33 | 1.369419 |
| N12 | C24 | 1.148941 |
| C13 | C15 | 1.505804 |
| C13 | C16 | 1.510328 |
| C13 | C14 | 1.508041 |
| C13 | C17 | 1.508641 |
| C14 | H39 | 1.080016 |
| C14 | C15 | 1.534409 |
| C14 | C18 | 1.460835 |
| C15 | H40 | 1.083539 |
| C15 | C19 | 1.472211 |
| C16 | H41 | 1.090500 |
| C16 | H42 | 1.091266 |
| C16 | H43 | 1.091607 |
| C17 | H44 | 1.091377 |
| C17 | H46 | 1.091507 |
| C17 | H45 | 1.085275 |
| C18 | C20 | 1.341741 |
| C18 | H47 | 1.082338 |
| C20 | H48 | 1.082108 |
| C20 | C22 | 1.459163 |
| C21 | C23 | 1.508203 |
| C21 | C24 | 1.470245 |
| C21 | H49 | 1.094514 |
| C23 | C27 | 1.387104 |
| C23 | C25 | 1.388752 |
| C25 | H50 | 1.083651 |
| C25 | C28 | 1.387273 |
| C26 | C31 | 1.528874 |
| C26 | H51 | 1.096558 |
| C26 | C30 | 1.528852 |
| C27 | H52 | 1.082596 |
| C27 | C29 | 1.387563 |
| C28 | C32 | 1.391510 |
| C29 | C32 | 1.385202 |
| C29 | H53 | 1.081950 |
| C32 | H54 | 1.082312 |
| C33 | C34 | 1.389972 |
| C33 | C35 | 1.387515 |
| C34 | C36 | 1.387211 |
| C34 | H55 | 1.083339 |
| C35 | C37 | 1.387692 |
| C35 | H56 | 1.083336 |
| C36 | H57 | 1.082626 |
| C36 | C38 | 1.389245 |
| C37 | H58 | 1.082750 |
| C37 | C38 | 1.388129 |
| C38 | H59 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.03907602Eh |
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 | -2033.59130389 | Eh |
| Nuclear Repulsion | 4000.19608091 | Eh |
| Electronic Energy | -6033.78738480 | Eh |
| One Electron Energy | -10747.20441183 | Eh |
| Two Electron Energy | 4713.41702704 | Eh |
| Potential Energy | -4059.34428821 | Eh |
| Kinetic Energy | 2025.75298432 | Eh |
| Virial Ratio | 2.00386934 | |
| Dispersion correction | -0.027968655 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -75.42166 | 72.80199 | -2.61967 |
| y | -43.14363 | 41.96205 | -1.18158 |
| z | -25.11092 | 22.37161 | -2.73931 |
| μ [Debye] | 10.09149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59130389 | Eh |
| Final Single Point Energy | -2033.61927254 | |
| CPCM Dielectric | -0.03907602 | Eh |
| Nuclear Repulsion | 4000.19608091 | Eh |
| Dispersion correction | -0.027968655 | Eh |
Report data
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