GENERAL INFO
| Title: | Acrinathrin_CONF174_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453120 |
| 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 | 1.331714 |
| F2 | C30 | 1.332191 |
| F3 | C30 | 1.332343 |
| F4 | C31 | 1.334376 |
| F5 | C31 | 1.331312 |
| F6 | C31 | 1.331023 |
| O7 | C19 | 1.345930 |
| O7 | C21 | 1.418188 |
| O8 | C19 | 1.202553 |
| O9 | C26 | 1.403254 |
| O9 | C22 | 1.360602 |
| O10 | C22 | 1.202158 |
| O11 | C28 | 1.363071 |
| O11 | C33 | 1.368371 |
| N12 | C24 | 1.148209 |
| C13 | C17 | 1.509029 |
| C13 | C16 | 1.509474 |
| C13 | C15 | 1.512408 |
| C13 | C14 | 1.511284 |
| C14 | C15 | 1.522549 |
| C14 | C18 | 1.462228 |
| C14 | H39 | 1.080191 |
| C15 | C19 | 1.473082 |
| C15 | H40 | 1.084143 |
| C16 | H43 | 1.091682 |
| C16 | H42 | 1.091538 |
| C16 | H41 | 1.090280 |
| C17 | H44 | 1.091347 |
| C17 | H46 | 1.091493 |
| C17 | H45 | 1.086858 |
| C18 | H47 | 1.081354 |
| C18 | C20 | 1.342087 |
| C20 | H48 | 1.082006 |
| C20 | C22 | 1.459236 |
| C21 | H49 | 1.095227 |
| C21 | C24 | 1.464469 |
| C21 | C23 | 1.513988 |
| C23 | C25 | 1.388240 |
| C23 | C27 | 1.386639 |
| C25 | H50 | 1.083467 |
| C25 | C28 | 1.386267 |
| C26 | C31 | 1.528393 |
| C26 | C30 | 1.528566 |
| C26 | H51 | 1.096238 |
| C27 | H52 | 1.082839 |
| C27 | C29 | 1.387951 |
| C28 | C32 | 1.390431 |
| C29 | C32 | 1.385714 |
| C29 | H53 | 1.081953 |
| C32 | H54 | 1.082678 |
| C33 | C34 | 1.390109 |
| C33 | C35 | 1.387841 |
| C34 | C36 | 1.387709 |
| C34 | H55 | 1.083335 |
| C35 | C37 | 1.387386 |
| C35 | H56 | 1.083282 |
| C36 | C38 | 1.388664 |
| C36 | H57 | 1.082554 |
| C37 | C38 | 1.388342 |
| C37 | H58 | 1.082611 |
| C38 | H59 | 1.082079 |
Solvation input
| CPCM Dielectric | -0.03771575Eh |
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 | -2033.58994688 | Eh |
| Nuclear Repulsion | 4101.68546696 | Eh |
| Electronic Energy | -6135.27541384 | Eh |
| One Electron Energy | -10949.29867566 | Eh |
| Two Electron Energy | 4814.02326182 | Eh |
| Potential Energy | -4059.34340218 | Eh |
| Kinetic Energy | 2025.75345530 | Eh |
| Virial Ratio | 2.00386843 | |
| Dispersion correction | -0.031147339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.78262 | 62.17407 | 0.39144 |
| y | -54.30274 | 52.28071 | -2.02203 |
| z | 37.13628 | -36.18190 | 0.95438 |
| μ [Debye] | 5.76975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58994688 | Eh |
| Final Single Point Energy | -2033.62109422 | |
| CPCM Dielectric | -0.03771575 | Eh |
| Nuclear Repulsion | 4101.68546696 | Eh |
| Dispersion correction | -0.031147339 | Eh |
Report data
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