GENERAL INFO
| Title: | /TSdp-Rsb-3-2/TSdp-Rsb-3-2-sp TSdp_Rsb_3_2_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5874 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H25 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H18 | 1.103214 |
| C1 | H17 | 1.103290 |
| C1 | C35 | 1.548953 |
| C1 | C2 | 1.494005 |
| C2 | H19 | 1.095099 |
| C2 | C3 | 1.438540 |
| C3 | C4 | 1.413664 |
| C3 | C8 | 1.413238 |
| C4 | C5 | 1.388108 |
| C4 | H20 | 1.093423 |
| C5 | C6 | 1.396788 |
| C5 | H21 | 1.093069 |
| C6 | H22 | 1.092643 |
| C6 | C7 | 1.397740 |
| C7 | H23 | 1.093259 |
| C7 | C8 | 1.388397 |
| C8 | H24 | 1.091160 |
| C9 | H26 | 1.092653 |
| C9 | H25 | 1.092212 |
| C9 | C10 | 1.367322 |
| C10 | H27 | 1.095817 |
| C10 | C11 | 1.450951 |
| C11 | C12 | 1.409802 |
| C11 | C16 | 1.409993 |
| C12 | H28 | 1.091144 |
| C12 | C13 | 1.387995 |
| C13 | H29 | 1.092980 |
| C13 | C14 | 1.397973 |
| C14 | C15 | 1.396029 |
| C14 | H30 | 1.092752 |
| C15 | H31 | 1.093168 |
| C15 | C16 | 1.390693 |
| C16 | H32 | 1.093879 |
| H33 | C35 | 1.103770 |
| H34 | C37 | 1.100939 |
| C35 | C40 | 1.512868 |
| C35 | C37 | 1.525540 |
| H36 | C39 | 1.093128 |
| C37 | H38 | 1.100471 |
| C37 | H41 | 1.101404 |
| C39 | C42 | 1.393918 |
| C39 | C40 | 1.400026 |
| C40 | C44 | 1.399223 |
| C42 | H43 | 1.093246 |
| C42 | C46 | 1.394605 |
| C44 | H45 | 1.093761 |
| C44 | C47 | 1.393344 |
| C46 | H48 | 1.092874 |
| C46 | C47 | 1.394190 |
| C47 | H49 | 1.093012 |
Solvation input
| CPCM Dielectric | -0.00912764337620Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -923.66458324688324 | Eh |
| Nuclear Repulsion | 1972.80139198123402 | Eh |
| Electronic Energy | -2896.45684758474090 | Eh |
| One Electron Energy | -5173.94318149694664 | Eh |
| Two Electron Energy | 2277.48633391220574 | Eh |
| Potential Energy | -1846.54046811754574 | Eh |
| Kinetic Energy | 922.87588487066250 | Eh |
| Virial Ratio | 2.00085460936747 |
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 | -923.66458325 | Eh |
| CPCM Dielectric | -0.00912764 | Eh |
| Nuclear Repulsion | 1972.80139198 | Eh |
| <S^2> | 2.235 | (expected value: 0.75) |
Report data
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