GENERAL INFO
| Title: | TS-4f_S0_Sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479939 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C27H23F6NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H33 | 1.090961 |
| C1 | H32 | 1.092468 |
| C1 | C2 | 1.499635 |
| C1 | H31 | 1.089415 |
| C2 | N30 | 1.332041 |
| C2 | C3 | 1.390564 |
| C3 | C4 | 1.380700 |
| C3 | H34 | 1.082732 |
| C4 | H35 | 1.084788 |
| C4 | C5 | 1.389841 |
| C5 | C6 | 1.466461 |
| C5 | C29 | 1.394831 |
| C6 | C22 | 1.390833 |
| C6 | H36 | 1.081154 |
| C7 | H37 | 1.081581 |
| C7 | H38 | 1.083599 |
| C7 | C8 | 1.380889 |
| C8 | H39 | 1.086178 |
| C8 | C9 | 1.389884 |
| C9 | C10 | 1.502748 |
| C9 | H40 | 1.088090 |
| C10 | H41 | 1.089652 |
| C10 | C11 | 1.527377 |
| C10 | H42 | 1.090793 |
| C11 | C20 | 1.549979 |
| C11 | C16 | 1.534128 |
| C11 | C12 | 1.532388 |
| C12 | O15 | 1.201029 |
| C12 | O13 | 1.329424 |
| O13 | C14 | 1.428209 |
| C14 | H44 | 1.089867 |
| C14 | H43 | 1.086248 |
| C14 | H45 | 1.089557 |
| C16 | O19 | 1.201976 |
| C16 | O17 | 1.331028 |
| O17 | C18 | 1.430790 |
| C18 | H48 | 1.086116 |
| C18 | H47 | 1.089492 |
| C18 | H46 | 1.089339 |
| C20 | C21 | 1.513039 |
| C20 | H49 | 1.093659 |
| C20 | C29 | 1.513542 |
| C21 | H50 | 1.082789 |
| C21 | C22 | 1.387654 |
| C22 | C23 | 1.484157 |
| C23 | C24 | 1.403538 |
| C23 | C28 | 1.396969 |
| C24 | C25 | 1.388651 |
| C24 | C51 | 1.514889 |
| C25 | C26 | 1.381571 |
| C25 | H52 | 1.080528 |
| C26 | C53 | 1.503559 |
| C26 | C27 | 1.385386 |
| C27 | C28 | 1.380310 |
| C27 | H54 | 1.083172 |
| C28 | H55 | 1.080595 |
| C29 | N30 | 1.326798 |
| C51 | F56 | 1.336923 |
| C51 | F57 | 1.348759 |
| C51 | F58 | 1.342463 |
| C53 | F61 | 1.345474 |
| C53 | F59 | 1.338398 |
| C53 | F60 | 1.343290 |
Solvation input
| CPCM Dielectric | -0.01390417132593Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
| H | 1.3200 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1997.74813581507419 | Eh |
| Nuclear Repulsion | 4584.38768142375102 | Eh |
| Electronic Energy | -6582.12192702199354 | Eh |
| One Electron Energy | -11866.89565134499389 | Eh |
| Two Electron Energy | 5284.77372432300035 | Eh |
| Potential Energy | -3987.69037596174621 | Eh |
| Kinetic Energy | 1989.94224014667179 | Eh |
| Virial Ratio | 2.00392267449322 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.512892910 | -59.419859137 | 1.093033773 |
| y | 29.135917951 | -28.838696449 | 0.297221503 |
| z | -25.359530873 | 24.511277756 | -0.848253117 |
| μ [Debye] | 3.596978091 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1997.74813582 | Eh |
| Dispersion correction | -0.04116836 | Eh |
| Final Single Point Energy | -1997.78930418 | Eh |
| CPCM Dielectric | -0.01390417 | Eh |
| Nuclear Repulsion | 4584.38768142 | Eh |
| <S^2> | 0 | (expected value: 0) |
Report data
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