GENERAL INFO
| Title: | /3a-pph3/3a-pph3-44-ts-t3-p1/3a-pph3-44-ts-t3-p1-orcasp 3a-pph3-44-ts-t3-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5156 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C46H40O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C6 | 2.024119 |
| Pd1 | O2 | 2.051984 |
| Pd1 | P23 | 2.366790 |
| O2 | H3 | 0.976630 |
| O4 | H91 | 0.982139 |
| O4 | H5 | 0.980717 |
| C6 | C8 | 1.428792 |
| C6 | C7 | 1.394909 |
| C7 | C11 | 1.426484 |
| C7 | H18 | 1.101119 |
| C8 | C9 | 1.388845 |
| C8 | H16 | 1.099452 |
| C9 | C10 | 1.423883 |
| C9 | H17 | 1.102464 |
| C10 | C15 | 1.426025 |
| C10 | C11 | 1.442558 |
| C11 | C12 | 1.427090 |
| C12 | H21 | 1.101644 |
| C12 | C13 | 1.387026 |
| C13 | C14 | 1.422604 |
| C13 | H22 | 1.101035 |
| C14 | H19 | 1.100777 |
| C14 | C15 | 1.387704 |
| C15 | H20 | 1.101855 |
| P23 | C46 | 1.843055 |
| P23 | C24 | 1.836201 |
| P23 | C35 | 1.834379 |
| C24 | C33 | 1.409020 |
| C24 | C25 | 1.408483 |
| C25 | H26 | 1.102092 |
| C25 | C27 | 1.402944 |
| C27 | H28 | 1.100576 |
| C27 | C29 | 1.404145 |
| C29 | H30 | 1.100853 |
| C29 | C31 | 1.405118 |
| C31 | C33 | 1.402664 |
| C31 | H32 | 1.100796 |
| C33 | H34 | 1.101076 |
| C35 | C44 | 1.413112 |
| C35 | C36 | 1.407997 |
| C36 | C38 | 1.404435 |
| C36 | H37 | 1.100257 |
| C38 | H39 | 1.100914 |
| C38 | C40 | 1.403856 |
| C40 | C42 | 1.406234 |
| C40 | H41 | 1.100786 |
| C42 | H43 | 1.100681 |
| C42 | C44 | 1.401730 |
| C44 | H45 | 1.104385 |
| C46 | C47 | 1.410219 |
| C46 | C55 | 1.416189 |
| C47 | C49 | 1.404563 |
| C47 | H48 | 1.100037 |
| C49 | H50 | 1.100713 |
| C49 | C51 | 1.403671 |
| C51 | C53 | 1.405364 |
| C51 | H52 | 1.100539 |
| C53 | C55 | 1.403060 |
| C53 | H54 | 1.100871 |
| C55 | H56 | 1.099832 |
| P57 | C80 | 1.845718 |
| P57 | C69 | 1.835848 |
| P57 | C58 | 1.852782 |
| C58 | C59 | 1.416414 |
| C58 | C67 | 1.411781 |
| C59 | C61 | 1.400150 |
| C59 | H60 | 1.101004 |
| C61 | H62 | 1.100525 |
| C61 | C63 | 1.405495 |
| C63 | H64 | 1.100471 |
| C63 | C65 | 1.403652 |
| C65 | H66 | 1.101272 |
| C65 | C67 | 1.404649 |
| C67 | H68 | 1.099101 |
| C69 | C70 | 1.410964 |
| C69 | C78 | 1.417955 |
| C70 | H71 | 1.098876 |
| C70 | C72 | 1.402524 |
| C72 | C74 | 1.402847 |
| C72 | H73 | 1.100226 |
| C74 | C76 | 1.403858 |
| C74 | H75 | 1.099833 |
| C76 | H77 | 1.100978 |
| C76 | C78 | 1.404093 |
| C78 | H79 | 1.102797 |
| C80 | C89 | 1.408170 |
| C80 | C81 | 1.411841 |
| C81 | H82 | 1.101153 |
| C81 | C83 | 1.401130 |
| C83 | H84 | 1.100881 |
| C83 | C85 | 1.406188 |
| C85 | H86 | 1.101055 |
| C85 | C87 | 1.402518 |
| C87 | C89 | 1.405883 |
| C87 | H88 | 1.101180 |
| C89 | H90 | 1.107618 |
Solvation input
| CPCM Dielectric | -0.02356395Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2731.13881925 | Eh |
| Nuclear Repulsion | 7792.76363807 | Eh |
| Electronic Energy | -10523.90245732 | Eh |
| One Electron Energy | -19314.17027004 | Eh |
| Two Electron Energy | 8790.26781272 | Eh |
| Potential Energy | -5373.84699618 | Eh |
| Kinetic Energy | 2642.70817693 | Eh |
| Virial Ratio | 2.03346213 | |
| MP2 Energy | -2735.1123828 | Eh |
| Dispersion correction | -0.103406779 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.94954 | -4.40298 | -1.45344 |
| y | 78.93650 | -76.57814 | 2.35836 |
| z | -5.02508 | 3.50945 | -1.51563 |
| μ [Debye] | 8.02641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2731.13881925 | Eh |
| CPCM Dielectric | -0.02356395 | Eh |
| Nuclear Repulsion | 7792.76363807 | Eh |
| MP2 Energy | -2735.1123828 | Eh |
| Dispersion correction | -0.103406779 | Eh |
Report data
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