GENERAL INFO
| Title: | Acrinathrin_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453166 |
| 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 | 1.333097 |
| F2 | C30 | 1.331496 |
| F3 | C30 | 1.332094 |
| F4 | C31 | 1.333093 |
| F5 | C31 | 1.331990 |
| F6 | C31 | 1.331107 |
| O7 | C21 | 1.420421 |
| O7 | C19 | 1.340455 |
| O8 | C19 | 1.204708 |
| O9 | C22 | 1.359128 |
| O9 | C26 | 1.404093 |
| O10 | C22 | 1.201746 |
| O11 | C33 | 1.370732 |
| O11 | C28 | 1.359972 |
| N12 | C24 | 1.148642 |
| C13 | C16 | 1.510529 |
| C13 | C17 | 1.508651 |
| C13 | C15 | 1.525426 |
| C13 | C14 | 1.488002 |
| C14 | C18 | 1.478083 |
| C14 | C15 | 1.519574 |
| C14 | H39 | 1.086638 |
| C15 | H40 | 1.083386 |
| C15 | C19 | 1.471805 |
| C16 | H41 | 1.091797 |
| C16 | H42 | 1.091303 |
| C16 | H43 | 1.090746 |
| C17 | H46 | 1.086749 |
| C17 | H44 | 1.091272 |
| C17 | H45 | 1.091696 |
| C18 | C20 | 1.336738 |
| C18 | H47 | 1.085140 |
| C20 | C22 | 1.459634 |
| C20 | H48 | 1.082295 |
| C21 | H49 | 1.093875 |
| C21 | C23 | 1.509656 |
| C21 | C24 | 1.466452 |
| C23 | C25 | 1.391949 |
| C23 | C27 | 1.385303 |
| C25 | H50 | 1.082051 |
| C25 | C28 | 1.386641 |
| C26 | C31 | 1.527285 |
| C26 | H51 | 1.096208 |
| C26 | C30 | 1.529016 |
| C27 | C29 | 1.389774 |
| C27 | H52 | 1.082560 |
| C28 | C32 | 1.392507 |
| C29 | H53 | 1.081956 |
| C29 | C32 | 1.382108 |
| C32 | H54 | 1.082725 |
| C33 | C34 | 1.386654 |
| C33 | C35 | 1.389354 |
| C34 | C36 | 1.388174 |
| C34 | H55 | 1.082189 |
| C35 | C37 | 1.387138 |
| C35 | H56 | 1.083023 |
| C36 | C38 | 1.387534 |
| C36 | H57 | 1.082367 |
| C37 | C38 | 1.388945 |
| C37 | H58 | 1.082389 |
| C38 | H59 | 1.082049 |
Solvation input
| CPCM Dielectric | -0.03852468Eh |
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 | -2033.58479483 | Eh |
| Nuclear Repulsion | 4725.37105563 | Eh |
| Electronic Energy | -6758.95585046 | Eh |
| One Electron Energy | -12197.53868512 | Eh |
| Two Electron Energy | 5438.58283466 | Eh |
| Potential Energy | -4059.36039312 | Eh |
| Kinetic Energy | 2025.77559829 | Eh |
| Virial Ratio | 2.00385492 | |
| Dispersion correction | -0.040415917 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.81824 | 46.90074 | 0.08250 |
| y | 11.55509 | -10.60355 | 0.95154 |
| z | 30.54814 | -29.17793 | 1.37022 |
| μ [Debye] | 4.24543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58479483 | Eh |
| Final Single Point Energy | -2033.62521075 | |
| CPCM Dielectric | -0.03852468 | Eh |
| Nuclear Repulsion | 4725.37105563 | Eh |
| Dispersion correction | -0.040415917 | Eh |
Report data
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