GENERAL INFO
| Title: | /TSprop-SCF3-1/TSprop-SCF3-1-opt TSprop_SCF3_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5865 |
| 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 | C3 | 1.098441 |
| H2 | C3 | 1.099842 |
| C3 | C7 | 1.507213 |
| C3 | H4 | 1.103353 |
| H5 | C6 | 1.092352 |
| C6 | C12 | 1.408445 |
| C6 | C11 | 1.387879 |
| C7 | C12 | 1.476853 |
| C7 | C15 | 1.516233 |
| C7 | H8 | 1.339972 |
| H8 | S37 | 1.605726 |
| H9 | C11 | 1.092690 |
| H10 | C16 | 1.101019 |
| C11 | C18 | 1.396805 |
| C12 | C19 | 1.405753 |
| H13 | C17 | 1.094219 |
| H14 | C15 | 1.101496 |
| C15 | H25 | 1.100911 |
| C15 | C16 | 1.540409 |
| C16 | C22 | 1.510804 |
| C16 | C21 | 1.532274 |
| C17 | C22 | 1.398548 |
| C17 | C23 | 1.394845 |
| C18 | H26 | 1.092728 |
| C18 | C24 | 1.394735 |
| C19 | H27 | 1.090608 |
| C19 | C24 | 1.391232 |
| H20 | C23 | 1.093075 |
| C21 | H35 | 1.103705 |
| C21 | H36 | 1.103994 |
| C21 | C42 | 1.537415 |
| C22 | C28 | 1.400303 |
| C23 | C29 | 1.393494 |
| C24 | H30 | 1.092728 |
| C28 | H32 | 1.093231 |
| C28 | C31 | 1.392416 |
| C29 | C31 | 1.395540 |
| C29 | H33 | 1.092844 |
| C31 | H34 | 1.092977 |
| S37 | C38 | 1.795228 |
| C38 | F41 | 1.335997 |
| C38 | F39 | 1.333519 |
| C38 | F40 | 1.339841 |
| C42 | C55 | 1.535569 |
| C42 | C43 | 1.514464 |
| C42 | H54 | 1.103473 |
| C43 | C52 | 1.401061 |
| C43 | C44 | 1.397623 |
| C44 | C45 | 1.394378 |
| C44 | H51 | 1.093308 |
| C45 | C47 | 1.393593 |
| C45 | H46 | 1.092980 |
| C47 | C49 | 1.395578 |
| C47 | H48 | 1.092908 |
| C49 | H50 | 1.093244 |
| C49 | C52 | 1.392738 |
| C52 | H53 | 1.093866 |
| C55 | H57 | 1.103619 |
| C55 | H56 | 1.104310 |
| C55 | C58 | 1.532909 |
| C58 | H70 | 1.104377 |
| C58 | C59 | 1.513329 |
| C58 | C71 | 1.528872 |
| C59 | C60 | 1.397725 |
| C59 | C68 | 1.400657 |
| C60 | H67 | 1.094232 |
| C60 | C61 | 1.395243 |
| C61 | C63 | 1.392897 |
| C61 | H62 | 1.093226 |
| C63 | C65 | 1.395914 |
| C63 | H64 | 1.092932 |
| C65 | H66 | 1.093065 |
| C65 | C68 | 1.391737 |
| C68 | H69 | 1.093336 |
| C71 | H73 | 1.101644 |
| C71 | H72 | 1.101855 |
| C71 | H74 | 1.100379 |
Solvation input
| CPCM Dielectric | -0.01220413151720Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2011.72963751046518 | Eh |
| Nuclear Repulsion | 4506.14219440038414 | Eh |
| Electronic Energy | -6517.85960829178021 | Eh |
| One Electron Energy | -11718.63464244247007 | Eh |
| Two Electron Energy | 5200.77503415068986 | Eh |
| Potential Energy | -4006.75793849883939 | Eh |
| Kinetic Energy | 1995.02830098837444 | Eh |
| Virial Ratio | 2.00837147849673 |
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 | -2011.72963751 | Eh |
| CPCM Dielectric | -0.01220413 | Eh |
| Nuclear Repulsion | 4506.1421944 | Eh |
| Zero point vibrational energy | 0.61150046 | Eh |
| <S^2> | 0.766 | (expected value: 0.75) |
Report data
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