GENERAL INFO
| Title: | /TSdp-Rsb-2-1/TSdp-Rsb-2-1-opt TSdp_Rsb_2_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5877 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H17 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.491205 |
| C1 | H18 | 1.099664 |
| C1 | H19 | 1.101155 |
| C1 | H17 | 1.106091 |
| C2 | H20 | 1.094984 |
| C2 | C3 | 1.438518 |
| C3 | C4 | 1.413505 |
| C3 | C8 | 1.415111 |
| C4 | H21 | 1.091702 |
| C4 | C5 | 1.389859 |
| C5 | H22 | 1.093058 |
| C5 | C6 | 1.396203 |
| C6 | H23 | 1.092654 |
| C6 | C7 | 1.399062 |
| C7 | C8 | 1.387694 |
| C7 | H24 | 1.093336 |
| C8 | H25 | 1.094200 |
| C9 | H26 | 1.092569 |
| C9 | H27 | 1.092154 |
| C9 | C10 | 1.366531 |
| C10 | H28 | 1.095719 |
| C10 | C11 | 1.452007 |
| C11 | C16 | 1.409872 |
| C11 | C12 | 1.409653 |
| C12 | H29 | 1.093871 |
| C12 | C13 | 1.390899 |
| C13 | C14 | 1.395837 |
| C13 | H30 | 1.093149 |
| C14 | C15 | 1.398062 |
| C14 | H31 | 1.092760 |
| C15 | H32 | 1.092955 |
| C15 | C16 | 1.388103 |
| C16 | H33 | 1.091445 |
Solvation input
| CPCM Dielectric | -0.00536541235366Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -618.68481495269680 | Eh |
| Nuclear Repulsion | 1042.77119943935691 | Eh |
| Electronic Energy | -1661.45055491906351 | Eh |
| One Electron Energy | -2905.14315973481143 | Eh |
| Two Electron Energy | 1243.69260481574793 | Eh |
| Potential Energy | -1230.46863236529202 | Eh |
| Kinetic Energy | 611.78381741259523 | Eh |
| Virial Ratio | 2.01128012435714 |
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 | -618.68481495 | Eh |
| CPCM Dielectric | -0.00536541 | Eh |
| Nuclear Repulsion | 1042.77119944 | Eh |
| Zero point vibrational energy | 0.27913926 | Eh |
| <S^2> | 0.808 | (expected value: 0.75) |
Report data
This HTML file
