GENERAL INFO
| Title: | /TSscis-Rtb3-1-2-1/TSscis-Rtb3-1-2-1-opt TSscis_Rtb3_1_2_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5859 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H27 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H50 | 1.098536 |
| C1 | C2 | 1.500271 |
| C1 | H52 | 1.102651 |
| C1 | H51 | 1.104132 |
| C2 | C3 | 1.467552 |
| C2 | C9 | 1.369096 |
| C3 | C4 | 1.410369 |
| C3 | C8 | 1.409912 |
| C4 | C5 | 1.387631 |
| C4 | H26 | 1.090419 |
| C5 | H27 | 1.092986 |
| C5 | C6 | 1.397486 |
| C6 | H28 | 1.092725 |
| C6 | C7 | 1.393767 |
| C7 | C8 | 1.392431 |
| C7 | H29 | 1.093202 |
| C8 | H30 | 1.091031 |
| C9 | H32 | 1.090671 |
| C9 | H31 | 1.092370 |
| C10 | C17 | 1.493722 |
| C10 | H33 | 1.093772 |
| C10 | C11 | 1.435725 |
| C11 | C12 | 1.415198 |
| C11 | C16 | 1.414721 |
| C12 | H34 | 1.092513 |
| C12 | C13 | 1.389268 |
| C13 | H35 | 1.093353 |
| C13 | C14 | 1.397607 |
| C14 | H36 | 1.092589 |
| C14 | C15 | 1.397533 |
| C15 | C16 | 1.387775 |
| C15 | H37 | 1.093059 |
| C16 | H38 | 1.093393 |
| C17 | H40 | 1.103260 |
| C17 | C18 | 1.544857 |
| C17 | H39 | 1.103710 |
| C18 | H41 | 1.102884 |
| C18 | C25 | 1.525709 |
| C18 | C19 | 1.512728 |
| C19 | C20 | 1.401222 |
| C19 | C24 | 1.398991 |
| C20 | H42 | 1.093736 |
| C20 | C21 | 1.393490 |
| C21 | C22 | 1.395511 |
| C21 | H43 | 1.093230 |
| C22 | C23 | 1.393876 |
| C22 | H44 | 1.092949 |
| C23 | C24 | 1.395012 |
| C23 | H45 | 1.093149 |
| C24 | H46 | 1.093889 |
| C25 | H47 | 1.101603 |
| C25 | H48 | 1.101356 |
| C25 | H49 | 1.100557 |
Solvation input
| CPCM Dielectric | -0.00763412109711Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -967.01777721254848 | Eh |
| Nuclear Repulsion | 2096.55157202271994 | Eh |
| Electronic Energy | -3063.56156165463017 | Eh |
| One Electron Energy | -5473.94108304035217 | Eh |
| Two Electron Energy | 2410.37952138572200 | Eh |
| Potential Energy | -1923.21875613191173 | Eh |
| Kinetic Energy | 956.20097891936325 | Eh |
| Virial Ratio | 2.01131226440012 |
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 | -967.01777721 | Eh |
| CPCM Dielectric | -0.00763412 | Eh |
| Nuclear Repulsion | 2096.55157202 | Eh |
| Zero point vibrational energy | 0.44617992 | Eh |
| <S^2> | 0.806 | (expected value: 0.75) |
Report data
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