GENERAL INFO
| Title: | /TSscis-Rtb2-1-1-1/TSscis-Rtb2-1-1-1-sp TSscis_Rtb2_1_1_1_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5860 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C17H19 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.500299 |
| C1 | H33 | 1.102801 |
| C1 | H32 | 1.104156 |
| C1 | H31 | 1.098685 |
| C2 | C9 | 1.370825 |
| C2 | C3 | 1.466724 |
| C3 | C8 | 1.410804 |
| C3 | C4 | 1.410183 |
| C4 | C5 | 1.392359 |
| C4 | H18 | 1.091029 |
| C5 | H19 | 1.093216 |
| C5 | C6 | 1.393921 |
| C6 | C7 | 1.397541 |
| C6 | H20 | 1.092708 |
| C7 | H21 | 1.093008 |
| C7 | C8 | 1.387519 |
| C8 | H22 | 1.090295 |
| C9 | H23 | 1.092538 |
| C9 | H24 | 1.090863 |
| C10 | H25 | 1.094108 |
| C10 | C17 | 1.491763 |
| C10 | C11 | 1.437206 |
| C11 | C16 | 1.414593 |
| C11 | C12 | 1.414090 |
| C12 | C13 | 1.389780 |
| C12 | H26 | 1.092394 |
| C13 | H27 | 1.093382 |
| C13 | C14 | 1.397417 |
| C14 | C15 | 1.397534 |
| C14 | H28 | 1.092612 |
| C15 | H29 | 1.093063 |
| C15 | C16 | 1.387637 |
| C16 | H30 | 1.093507 |
| C17 | H35 | 1.101790 |
| C17 | H34 | 1.099581 |
| C17 | H36 | 1.106374 |
Solvation input
| CPCM Dielectric | -0.00602346706760Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -655.00236562842952 | Eh |
| Nuclear Repulsion | 1165.20182057172701 | Eh |
| Electronic Energy | -1820.19816273308902 | Eh |
| One Electron Energy | -3201.12746904247342 | Eh |
| Two Electron Energy | 1380.92930630938440 | Eh |
| Potential Energy | -1309.55745102099627 | Eh |
| Kinetic Energy | 654.55508539256675 | Eh |
| Virial Ratio | 2.00068333475034 |
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 | -655.00236563 | Eh |
| CPCM Dielectric | -0.00602347 | Eh |
| Nuclear Repulsion | 1165.20182057 | Eh |
| <S^2> | 2.213 | (expected value: 0.75) |
Report data
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