GENERAL INFO
| Title: | Acrinathrin_CONF299_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453167 |
| 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 | 1.331781 |
| F2 | C30 | 1.331833 |
| F3 | C30 | 1.333300 |
| F4 | C31 | 1.332000 |
| F5 | C31 | 1.331649 |
| F6 | C31 | 1.333505 |
| O7 | C19 | 1.345328 |
| O7 | C21 | 1.423110 |
| O8 | C19 | 1.204607 |
| O9 | C26 | 1.402701 |
| O9 | C22 | 1.359883 |
| O10 | C22 | 1.202355 |
| O11 | C33 | 1.369637 |
| O11 | C28 | 1.363061 |
| N12 | C24 | 1.148868 |
| C13 | C16 | 1.508979 |
| C13 | C15 | 1.511170 |
| C13 | C14 | 1.509300 |
| C13 | C17 | 1.508585 |
| C14 | H39 | 1.080835 |
| C14 | C15 | 1.527066 |
| C14 | C18 | 1.463177 |
| C15 | H40 | 1.083690 |
| C15 | C19 | 1.472353 |
| C16 | H41 | 1.091427 |
| C16 | H43 | 1.090288 |
| C16 | H42 | 1.091644 |
| C17 | H45 | 1.091315 |
| C17 | H44 | 1.086469 |
| C17 | H46 | 1.091259 |
| C18 | H47 | 1.081380 |
| C18 | C20 | 1.341293 |
| C20 | C22 | 1.459192 |
| C20 | H48 | 1.082337 |
| C21 | C24 | 1.468933 |
| C21 | H49 | 1.093534 |
| C21 | C23 | 1.505729 |
| C23 | C27 | 1.387799 |
| C23 | C25 | 1.390087 |
| C25 | H50 | 1.084260 |
| C25 | C28 | 1.387494 |
| C26 | C31 | 1.529224 |
| C26 | H51 | 1.096819 |
| C26 | C30 | 1.529330 |
| C27 | H52 | 1.082621 |
| C27 | C29 | 1.387521 |
| C28 | C32 | 1.389514 |
| C29 | C32 | 1.384448 |
| C29 | H53 | 1.081763 |
| C32 | H54 | 1.082687 |
| C33 | C34 | 1.387382 |
| C33 | C35 | 1.389814 |
| C34 | C36 | 1.387607 |
| C34 | H55 | 1.083059 |
| C35 | C37 | 1.387445 |
| C35 | H56 | 1.082914 |
| C36 | H57 | 1.082459 |
| C36 | C38 | 1.388049 |
| C37 | H58 | 1.082488 |
| C37 | C38 | 1.388476 |
| C38 | H59 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.03870665Eh |
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 | -2033.59180839 | Eh |
| Nuclear Repulsion | 4012.30612593 | Eh |
| Electronic Energy | -6045.89793432 | Eh |
| One Electron Energy | -10771.44606547 | Eh |
| Two Electron Energy | 4725.54813115 | Eh |
| Potential Energy | -4059.33650273 | Eh |
| Kinetic Energy | 2025.74469434 | Eh |
| Virial Ratio | 2.00387369 | |
| Dispersion correction | -0.028445310 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -78.62176 | 75.94076 | -2.68100 |
| y | -36.10782 | 36.53578 | 0.42796 |
| z | -10.22598 | 8.69824 | -1.52774 |
| μ [Debye] | 7.91839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59180839 | Eh |
| Final Single Point Energy | -2033.6202537 | |
| CPCM Dielectric | -0.03870665 | Eh |
| Nuclear Repulsion | 4012.30612593 | Eh |
| Dispersion correction | -0.028445310 | Eh |
Report data
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