GENERAL INFO
| Title: | /3b-potol3/3b-potol3-99-lig/3b-potol3-99-lig-orcasp 3b-potol3-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5034 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C21H21P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C2 | 1.849905 |
| P1 | C30 | 1.849917 |
| P1 | C16 | 1.849923 |
| C2 | C14 | 1.410387 |
| C2 | C3 | 1.424471 |
| C3 | C4 | 1.506637 |
| C3 | C8 | 1.408781 |
| C4 | H7 | 1.111166 |
| C4 | H5 | 1.106962 |
| C4 | H6 | 1.110437 |
| C8 | H9 | 1.101827 |
| C8 | C10 | 1.402502 |
| C10 | H11 | 1.100738 |
| C10 | C12 | 1.402307 |
| C12 | C14 | 1.402381 |
| C12 | H13 | 1.100730 |
| C14 | H15 | 1.100656 |
| C16 | C25 | 1.424474 |
| C16 | C17 | 1.410381 |
| C17 | H18 | 1.100663 |
| C17 | C19 | 1.402404 |
| C19 | C21 | 1.402314 |
| C19 | H20 | 1.100735 |
| C21 | H24 | 1.100733 |
| C21 | C22 | 1.402502 |
| C22 | H23 | 1.101827 |
| C22 | C25 | 1.408777 |
| C25 | C26 | 1.506602 |
| C26 | H29 | 1.111195 |
| C26 | H27 | 1.106960 |
| C26 | H28 | 1.110439 |
| C30 | C31 | 1.410375 |
| C30 | C39 | 1.424450 |
| C31 | C33 | 1.402372 |
| C31 | H32 | 1.100679 |
| C33 | H34 | 1.100733 |
| C33 | C35 | 1.402327 |
| C35 | H38 | 1.100738 |
| C35 | C36 | 1.402511 |
| C36 | H37 | 1.101820 |
| C36 | C39 | 1.408783 |
| C39 | C40 | 1.506631 |
| C40 | H41 | 1.106962 |
| C40 | H42 | 1.110425 |
| C40 | H43 | 1.111199 |
Solvation input
| CPCM Dielectric | -0.00854522Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1151.38173997 | Eh |
| Nuclear Repulsion | 1867.91074569 | Eh |
| Electronic Energy | -3019.29248567 | Eh |
| One Electron Energy | -5282.81940803 | Eh |
| Two Electron Energy | 2263.52692236 | Eh |
| Potential Energy | -2298.70366976 | Eh |
| Kinetic Energy | 1147.32192978 | Eh |
| Virial Ratio | 2.00353851 | |
| MP2 Energy | -1152.97328804 | Eh |
| Dispersion correction | -0.036770877 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00627 | -0.00485 | 0.00142 |
| y | -0.00909 | 0.00742 | -0.00167 |
| z | 3.04361 | -3.26415 | -0.22054 |
| μ [Debye] | 0.56059 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1151.38173997 | Eh |
| CPCM Dielectric | -0.00854522 | Eh |
| Nuclear Repulsion | 1867.91074569 | Eh |
| MP2 Energy | -1152.97328804 | Eh |
| Dispersion correction | -0.036770877 | Eh |
Report data
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