GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-99-lig/9c-etjohnphos-99-lig-orcasp 9c-etjohnphos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3054 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H19P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C28 | 1.882327 |
| P1 | C2 | 1.861222 |
| P1 | C23 | 1.875585 |
| C2 | C3 | 1.411898 |
| C2 | C11 | 1.427026 |
| C3 | H10 | 1.098823 |
| C3 | C4 | 1.403131 |
| C4 | H5 | 1.100884 |
| C4 | C6 | 1.400880 |
| C6 | H7 | 1.100456 |
| C6 | C8 | 1.401492 |
| C8 | H9 | 1.101044 |
| C8 | C11 | 1.410528 |
| C11 | C12 | 1.490992 |
| C12 | C13 | 1.412549 |
| C12 | C21 | 1.411929 |
| C13 | C15 | 1.402105 |
| C13 | H14 | 1.099480 |
| C15 | H16 | 1.100727 |
| C15 | C17 | 1.404520 |
| C17 | H18 | 1.100644 |
| C17 | C19 | 1.403786 |
| C19 | H20 | 1.100815 |
| C19 | C21 | 1.402807 |
| C21 | H22 | 1.100988 |
| C23 | H34 | 1.111416 |
| C23 | C24 | 1.530990 |
| C23 | H33 | 1.110510 |
| C24 | H25 | 1.109538 |
| C24 | H27 | 1.109043 |
| C24 | H26 | 1.109055 |
| C28 | H36 | 1.108752 |
| C28 | H35 | 1.111462 |
| C28 | C29 | 1.526357 |
| C29 | H30 | 1.110101 |
| C29 | H32 | 1.109430 |
| C29 | H31 | 1.108756 |
Solvation input
| CPCM Dielectric | -0.00778473Eh |
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 | -960.22287740 | Eh |
| Nuclear Repulsion | 1288.85013286 | Eh |
| Electronic Energy | -2249.07301027 | Eh |
| One Electron Energy | -3870.52204950 | Eh |
| Two Electron Energy | 1621.44903923 | Eh |
| Potential Energy | -1917.20754877 | Eh |
| Kinetic Energy | 956.98467136 | Eh |
| Virial Ratio | 2.00338376 | |
| MP2 Energy | -961.47219202 | Eh |
| Dispersion correction | -0.027937284 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.85979 | 8.50730 | -0.35249 |
| y | 10.18142 | -9.99666 | 0.18476 |
| z | -0.98065 | 0.57196 | -0.40869 |
| μ [Debye] | 1.44996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -960.2228774 | Eh |
| CPCM Dielectric | -0.00778473 | Eh |
| Nuclear Repulsion | 1288.85013286 | Eh |
| MP2 Energy | -961.47219202 | Eh |
| Dispersion correction | -0.027937284 | Eh |
Report data
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