GENERAL INFO
| Title: | /Rp1/Rp1-opt Rp1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5915 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C9H11 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C3 | 1.100058 |
| H2 | C3 | 1.101392 |
| C3 | H4 | 1.101338 |
| C3 | C7 | 1.533064 |
| H5 | C6 | 1.094302 |
| C6 | C10 | 1.394855 |
| C6 | C11 | 1.398821 |
| C7 | C13 | 1.490473 |
| C7 | H8 | 1.111391 |
| C7 | C11 | 1.516531 |
| H9 | C10 | 1.093155 |
| C10 | C14 | 1.394211 |
| C11 | C15 | 1.400649 |
| H12 | C13 | 1.093236 |
| C13 | H17 | 1.093413 |
| C14 | C16 | 1.395461 |
| C14 | H18 | 1.092929 |
| C15 | H19 | 1.094108 |
| C15 | C16 | 1.393513 |
| C16 | H20 | 1.093268 |
Solvation input
| CPCM Dielectric | -0.00289840964441Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -348.84932012620487 | Eh |
| Nuclear Repulsion | 414.14974251416606 | Eh |
| Electronic Energy | -762.99614277164346 | Eh |
| One Electron Energy | -1289.85908325591390 | Eh |
| Two Electron Energy | 526.86294048427044 | Eh |
| Potential Energy | -694.16115162654046 | Eh |
| Kinetic Energy | 345.31183150033564 | Eh |
| Virial Ratio | 2.01024433078502 |
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 | -348.84932013 | Eh |
| CPCM Dielectric | -0.00289841 | Eh |
| Nuclear Repulsion | 414.14974251 | Eh |
| Zero point vibrational energy | 0.17041153 | Eh |
| <S^2> | 0.755 | (expected value: 0.75) |
Report data
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