GENERAL INFO
| Title: | /Rp1/Rp1-sp Rp1_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5914 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C9H11 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C3 | 1.100024 |
| H2 | C3 | 1.101375 |
| C3 | H4 | 1.101331 |
| C3 | C7 | 1.533051 |
| H5 | C6 | 1.094313 |
| C6 | C10 | 1.394856 |
| C6 | C11 | 1.398831 |
| C7 | C13 | 1.490429 |
| C7 | H8 | 1.111391 |
| C7 | C11 | 1.516507 |
| H9 | C10 | 1.093158 |
| C10 | C14 | 1.394243 |
| C11 | C15 | 1.400621 |
| H12 | C13 | 1.093245 |
| C13 | H17 | 1.093441 |
| C14 | C16 | 1.395452 |
| C14 | H18 | 1.092937 |
| C15 | H19 | 1.094073 |
| C15 | C16 | 1.393505 |
| C16 | H20 | 1.093259 |
Solvation input
| CPCM Dielectric | -0.00311445114390Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -347.30028849216188 | Eh |
| Nuclear Repulsion | 410.80155184504866 | Eh |
| Electronic Energy | -758.09872588606663 | Eh |
| One Electron Energy | -1282.90484315580534 | Eh |
| Two Electron Energy | 524.80611726973871 | Eh |
| Potential Energy | -694.23405360047263 | Eh |
| Kinetic Energy | 346.93376510831069 | Eh |
| Virial Ratio | 2.00105646501065 |
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 | -347.30028849 | Eh |
| CPCM Dielectric | -0.00311445 | Eh |
| Nuclear Repulsion | 410.80155185 | Eh |
| <S^2> | 1.191 | (expected value: 0.75) |
Report data
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