GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-99-lig/9a-cbujohnphos-99-lig-orcasp 9a-cbujohnphos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3174 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H23P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C24 | 1.861823 |
| P1 | C13 | 1.871073 |
| P1 | C2 | 1.884398 |
| C2 | C9 | 1.554318 |
| C2 | H12 | 1.111217 |
| C2 | C3 | 1.555441 |
| C3 | H4 | 1.108716 |
| C3 | C5 | 1.551356 |
| C3 | H8 | 1.105911 |
| C5 | C9 | 1.551790 |
| C5 | H6 | 1.108916 |
| C5 | H7 | 1.108736 |
| C9 | H10 | 1.108660 |
| C9 | H11 | 1.108023 |
| C13 | C15 | 1.559870 |
| C13 | H14 | 1.110814 |
| C13 | C21 | 1.560065 |
| C15 | H16 | 1.108871 |
| C15 | C18 | 1.549096 |
| C15 | H17 | 1.110559 |
| C18 | H19 | 1.108045 |
| C18 | C21 | 1.549698 |
| C18 | H20 | 1.107875 |
| C21 | H22 | 1.109473 |
| C21 | H23 | 1.109380 |
| C24 | C25 | 1.412091 |
| C24 | C33 | 1.426766 |
| C25 | H26 | 1.098531 |
| C25 | C27 | 1.402845 |
| C27 | C29 | 1.400985 |
| C27 | H28 | 1.100869 |
| C29 | H30 | 1.100480 |
| C29 | C31 | 1.401034 |
| C31 | C33 | 1.411360 |
| C31 | H32 | 1.100936 |
| C33 | C34 | 1.491303 |
| C34 | C35 | 1.412844 |
| C34 | C43 | 1.412332 |
| C35 | H36 | 1.098982 |
| C35 | C37 | 1.402008 |
| C37 | C39 | 1.404598 |
| C37 | H38 | 1.100642 |
| C39 | C41 | 1.403723 |
| C39 | H40 | 1.100581 |
| C41 | H42 | 1.100695 |
| C41 | C43 | 1.402797 |
| C43 | H44 | 1.100942 |
Solvation input
| CPCM Dielectric | -0.00771137Eh |
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 | -1114.50155728 | Eh |
| Nuclear Repulsion | 1805.82808129 | Eh |
| Electronic Energy | -2920.32963857 | Eh |
| One Electron Energy | -5109.62842616 | Eh |
| Two Electron Energy | 2189.29878759 | Eh |
| Potential Energy | -2225.11695013 | Eh |
| Kinetic Energy | 1110.61539285 | Eh |
| Virial Ratio | 2.00349911 | |
| MP2 Energy | -1116.04620946 | Eh |
| Dispersion correction | -0.035464018 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.35254 | -9.87935 | 0.47319 |
| y | -4.41854 | 4.53161 | 0.11306 |
| z | -3.92022 | 4.12390 | 0.20367 |
| μ [Debye] | 1.34060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1114.50155728 | Eh |
| CPCM Dielectric | -0.00771137 | Eh |
| Nuclear Repulsion | 1805.82808129 | Eh |
| MP2 Energy | -1116.04620946 | Eh |
| Dispersion correction | -0.035464018 | Eh |
Report data
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