GENERAL INFO
| Title: | /base-reactants/base-reactants-binaph base-reactants-binaph-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/225 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H14 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.432060 |
| C1 | C2 | 1.396413 |
| C1 | C18 | 1.483552 |
| C2 | C6 | 1.422947 |
| C2 | H13 | 1.100995 |
| C3 | C4 | 1.383384 |
| C3 | H11 | 1.100054 |
| C4 | C5 | 1.426005 |
| C4 | H12 | 1.101356 |
| C5 | C6 | 1.442785 |
| C5 | C10 | 1.424638 |
| C6 | C7 | 1.426957 |
| C7 | H16 | 1.101363 |
| C7 | C8 | 1.386843 |
| C8 | C9 | 1.421610 |
| C8 | H17 | 1.100603 |
| C9 | C10 | 1.387551 |
| C9 | H14 | 1.100556 |
| C10 | H15 | 1.101375 |
| C18 | C19 | 1.396404 |
| C18 | C33 | 1.432058 |
| C19 | H20 | 1.100986 |
| C19 | C21 | 1.422951 |
| C21 | C30 | 1.442803 |
| C21 | C22 | 1.426950 |
| C22 | H23 | 1.101382 |
| C22 | C24 | 1.386834 |
| C24 | C26 | 1.421601 |
| C24 | H25 | 1.100606 |
| C26 | H27 | 1.100563 |
| C26 | C28 | 1.387547 |
| C28 | C30 | 1.424644 |
| C28 | H29 | 1.101366 |
| C30 | C31 | 1.426009 |
| C31 | C33 | 1.383376 |
| C31 | H32 | 1.101357 |
| C33 | H34 | 1.100055 |
Solvation input
| CPCM Dielectric | -0.00977734Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -768.19603333 | Eh |
| Nuclear Repulsion | 1283.42739775 | Eh |
| Electronic Energy | -2051.62343108 | Eh |
| One Electron Energy | -3586.56050232 | Eh |
| Two Electron Energy | 1534.93707123 | Eh |
| Potential Energy | -1532.86701263 | Eh |
| Kinetic Energy | 764.67097930 | Eh |
| Virial Ratio | 2.00460990 | |
| MP2 Energy | -769.59362774 | Eh |
| Dispersion correction | -0.026431413 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.18276 | -0.18149 | 0.00127 |
| y | -0.26708 | 0.26496 | -0.00211 |
| z | 0.00357 | -0.00299 | 0.00058 |
| μ [Debye] | 0.00644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -768.19603333 | Eh |
| CPCM Dielectric | -0.00977734 | Eh |
| Nuclear Repulsion | 1283.42739775 | Eh |
| MP2 Energy | -769.59362774 | Eh |
| Dispersion correction | -0.026431413 | Eh |
Report data
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