GENERAL INFO
| Title: | /TSprop-SCF3-2/TSprop-SCF3-2-opt TSprop_SCF3_2_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5863 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H36F3S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.107020 |
| C2 | C55 | 1.535135 |
| C2 | C6 | 1.512514 |
| C2 | H3 | 1.100904 |
| H4 | C5 | 1.090156 |
| C5 | C10 | 1.391680 |
| C5 | C11 | 1.405435 |
| C6 | C11 | 1.483347 |
| C6 | H7 | 1.383354 |
| C6 | C14 | 1.517412 |
| H7 | S36 | 1.587188 |
| H8 | C10 | 1.092790 |
| H9 | C15 | 1.100820 |
| C10 | C17 | 1.394224 |
| C11 | C18 | 1.407998 |
| H12 | C16 | 1.093031 |
| H13 | C14 | 1.101739 |
| C14 | H24 | 1.100808 |
| C14 | C15 | 1.543671 |
| C15 | C21 | 1.511549 |
| C15 | C20 | 1.533606 |
| C16 | C22 | 1.392164 |
| C16 | C21 | 1.400202 |
| C17 | H25 | 1.092722 |
| C17 | C23 | 1.396063 |
| C18 | H26 | 1.091954 |
| C18 | C23 | 1.388034 |
| H19 | C22 | 1.092928 |
| C20 | H34 | 1.103585 |
| C20 | H35 | 1.103627 |
| C20 | C41 | 1.531106 |
| C21 | C27 | 1.398448 |
| C22 | C28 | 1.395792 |
| C23 | H29 | 1.092719 |
| C27 | H31 | 1.094335 |
| C27 | C30 | 1.395016 |
| C28 | H32 | 1.092867 |
| C28 | C30 | 1.393247 |
| C30 | H33 | 1.093102 |
| S36 | C37 | 1.794713 |
| C37 | F40 | 1.335923 |
| C37 | F39 | 1.337337 |
| C37 | F38 | 1.339480 |
| C41 | C42 | 1.514244 |
| C41 | H53 | 1.103370 |
| C41 | C54 | 1.530453 |
| C42 | C43 | 1.399291 |
| C42 | C51 | 1.401396 |
| C43 | H50 | 1.094343 |
| C43 | C44 | 1.394418 |
| C44 | C46 | 1.393828 |
| C44 | H45 | 1.092953 |
| C46 | H47 | 1.092774 |
| C46 | C48 | 1.395158 |
| C48 | H49 | 1.093125 |
| C48 | C51 | 1.394040 |
| C51 | H52 | 1.093209 |
| C54 | H74 | 1.100235 |
| C54 | H72 | 1.101628 |
| C54 | H73 | 1.101922 |
| C55 | C56 | 1.513632 |
| C55 | C68 | 1.529542 |
| C55 | H67 | 1.101253 |
| C56 | C65 | 1.397629 |
| C56 | C57 | 1.400081 |
| C57 | H64 | 1.093166 |
| C57 | C58 | 1.391994 |
| C58 | H59 | 1.093037 |
| C58 | C60 | 1.395200 |
| C60 | C62 | 1.392732 |
| C60 | H61 | 1.092897 |
| C62 | H63 | 1.093241 |
| C62 | C65 | 1.394372 |
| C65 | H66 | 1.092080 |
| C68 | H70 | 1.099928 |
| C68 | H71 | 1.101826 |
| C68 | H69 | 1.101631 |
Solvation input
| CPCM Dielectric | -0.01146445213266Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2011.72343423282427 | Eh |
| Nuclear Repulsion | 4761.21977044248069 | Eh |
| Electronic Energy | -6772.93154976264577 | Eh |
| One Electron Energy | -12228.96320077483688 | Eh |
| Two Electron Energy | 5456.03165101219111 | Eh |
| Potential Energy | -4006.72091577581705 | Eh |
| Kinetic Energy | 1994.99748154299277 | Eh |
| Virial Ratio | 2.00838394676914 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2011.72343423 | Eh |
| CPCM Dielectric | -0.01146445 | Eh |
| Nuclear Repulsion | 4761.21977044 | Eh |
| Zero point vibrational energy | 0.61179071 | Eh |
| <S^2> | 0.764 | (expected value: 0.75) |
Report data
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