GENERAL INFO
| Title: | /TSdp-Rsb-3-2/TSdp-Rsb-3-2-opt TSdp_Rsb_3_2_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5875 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H25 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H17 | 1.105477 |
| C1 | H18 | 1.108338 |
| C1 | C35 | 1.532071 |
| C1 | C2 | 1.495611 |
| C2 | C3 | 1.438801 |
| C2 | H19 | 1.094642 |
| C3 | C8 | 1.414173 |
| C3 | C4 | 1.414867 |
| C4 | C5 | 1.388139 |
| C4 | H20 | 1.094066 |
| C5 | H21 | 1.093166 |
| C5 | C6 | 1.398820 |
| C6 | H22 | 1.092608 |
| C6 | C7 | 1.397293 |
| C7 | C8 | 1.390375 |
| C7 | H23 | 1.093276 |
| C8 | H24 | 1.092281 |
| C9 | H25 | 1.092216 |
| C9 | C10 | 1.367461 |
| C9 | H26 | 1.091788 |
| C10 | C11 | 1.453381 |
| C10 | H27 | 1.095581 |
| C11 | C16 | 1.409633 |
| C11 | C12 | 1.408778 |
| C12 | C13 | 1.391359 |
| C12 | H28 | 1.093792 |
| C13 | H29 | 1.093028 |
| C13 | C14 | 1.396141 |
| C14 | H30 | 1.092652 |
| C14 | C15 | 1.397354 |
| C15 | C16 | 1.389780 |
| C15 | H31 | 1.093015 |
| C16 | H32 | 1.092209 |
| H33 | C35 | 1.100593 |
| H34 | C37 | 1.100290 |
| C35 | C37 | 1.527858 |
| C35 | C40 | 1.514072 |
| H36 | C39 | 1.093397 |
| C37 | H41 | 1.101789 |
| C37 | H38 | 1.102151 |
| C39 | C40 | 1.399344 |
| C39 | C42 | 1.394955 |
| C40 | C44 | 1.401286 |
| C42 | C46 | 1.393661 |
| C42 | H43 | 1.093220 |
| C44 | H45 | 1.093910 |
| C44 | C47 | 1.393445 |
| C46 | H48 | 1.093000 |
| C46 | C47 | 1.395778 |
| C47 | H49 | 1.093269 |
Solvation input
| CPCM Dielectric | -0.00758100782655Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -927.77889241528283 | Eh |
| Nuclear Repulsion | 1932.51827289231733 | Eh |
| Electronic Energy | -2860.28949338893335 | Eh |
| One Electron Energy | -5093.62067775614196 | Eh |
| Two Electron Energy | 2233.33118436720861 | Eh |
| Potential Energy | -1845.25495468552299 | Eh |
| Kinetic Energy | 917.47606227024016 | Eh |
| Virial Ratio | 2.01122953564538 |
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 | -927.77889242 | Eh |
| CPCM Dielectric | -0.00758101 | Eh |
| Nuclear Repulsion | 1932.51827289 | Eh |
| Zero point vibrational energy | 0.41834647 | Eh |
| <S^2> | 0.806 | (expected value: 0.75) |
Report data
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