GENERAL INFO
| Title: | Acrinathrin_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453179 |
| 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 | 1.332562 |
| F2 | C30 | 1.332723 |
| F3 | C30 | 1.331961 |
| F4 | C31 | 1.332900 |
| F5 | C31 | 1.332266 |
| F6 | C31 | 1.332400 |
| O7 | C21 | 1.426371 |
| O7 | C19 | 1.338603 |
| O8 | C19 | 1.205404 |
| O9 | C22 | 1.359425 |
| O9 | C26 | 1.404098 |
| O10 | C22 | 1.201884 |
| O11 | C33 | 1.372806 |
| O11 | C28 | 1.359742 |
| N12 | C24 | 1.148319 |
| C13 | C17 | 1.509435 |
| C13 | C15 | 1.515124 |
| C13 | C16 | 1.512224 |
| C13 | C14 | 1.493824 |
| C14 | H39 | 1.084209 |
| C14 | C15 | 1.531230 |
| C14 | C18 | 1.473328 |
| C15 | H40 | 1.083592 |
| C15 | C19 | 1.473102 |
| C16 | H43 | 1.091406 |
| C16 | H41 | 1.090927 |
| C16 | H42 | 1.091624 |
| C17 | H44 | 1.091647 |
| C17 | H46 | 1.091076 |
| C17 | H45 | 1.086150 |
| C18 | H47 | 1.084411 |
| C18 | C20 | 1.338817 |
| C20 | C22 | 1.459928 |
| C20 | H48 | 1.081954 |
| C21 | C24 | 1.463844 |
| C21 | C23 | 1.507009 |
| C21 | H49 | 1.093856 |
| C23 | C27 | 1.388292 |
| C23 | C25 | 1.387421 |
| C25 | H50 | 1.084429 |
| C25 | C28 | 1.387018 |
| C26 | C31 | 1.528242 |
| C26 | C30 | 1.529343 |
| C26 | H51 | 1.096289 |
| C27 | C29 | 1.386870 |
| C27 | H52 | 1.082292 |
| C28 | C32 | 1.390898 |
| C29 | H53 | 1.082053 |
| C29 | C32 | 1.387151 |
| C32 | H54 | 1.082130 |
| C33 | C34 | 1.385196 |
| C33 | C35 | 1.388137 |
| C34 | C36 | 1.388604 |
| C34 | H55 | 1.082896 |
| C35 | C37 | 1.386758 |
| C35 | H56 | 1.083344 |
| C36 | H57 | 1.082356 |
| C36 | C38 | 1.387798 |
| C37 | H58 | 1.082412 |
| C37 | C38 | 1.389485 |
| C38 | H59 | 1.082098 |
Solvation input
| CPCM Dielectric | -0.03817648Eh |
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 | -2033.58615381 | Eh |
| Nuclear Repulsion | 4592.75492193 | Eh |
| Electronic Energy | -6626.34107574 | Eh |
| One Electron Energy | -11932.14977682 | Eh |
| Two Electron Energy | 5305.80870108 | Eh |
| Potential Energy | -4059.34630558 | Eh |
| Kinetic Energy | 2025.76015177 | Eh |
| Virial Ratio | 2.00386324 | |
| Dispersion correction | -0.037710132 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.78036 | 45.53144 | 0.75108 |
| y | 7.04892 | -6.37773 | 0.67118 |
| z | 15.48672 | -15.17547 | 0.31125 |
| μ [Debye] | 2.67974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58615381 | Eh |
| Final Single Point Energy | -2033.62386394 | |
| CPCM Dielectric | -0.03817648 | Eh |
| Nuclear Repulsion | 4592.75492193 | Eh |
| Dispersion correction | -0.037710132 | Eh |
Report data
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