GENERAL INFO
| Title: | /2c-pph3/2c-pph3-43-t3-lig 2c-pph3-43-t3-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2044 |
| 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 | 2.016402 |
| Pd1 | O4 | 2.175495 |
| Pd1 | O2 | 1.998242 |
| Pd1 | P23 | 2.375537 |
| O2 | H3 | 0.976924 |
| O4 | H5 | 1.014023 |
| O4 | H91 | 0.982758 |
| C6 | C8 | 1.431299 |
| C6 | C7 | 1.394692 |
| C7 | H18 | 1.101916 |
| C7 | C11 | 1.429255 |
| C8 | C9 | 1.388561 |
| C8 | H16 | 1.101181 |
| C9 | C10 | 1.425203 |
| C9 | H17 | 1.102272 |
| C10 | C15 | 1.425951 |
| C10 | C11 | 1.444485 |
| C11 | C12 | 1.427369 |
| C12 | C13 | 1.387564 |
| C12 | H21 | 1.101604 |
| C13 | H22 | 1.100944 |
| C13 | C14 | 1.422564 |
| C14 | C15 | 1.387906 |
| C14 | H19 | 1.100799 |
| C15 | H20 | 1.101706 |
| P23 | C35 | 1.841861 |
| P23 | C24 | 1.836960 |
| P23 | C46 | 1.836425 |
| C24 | C33 | 1.409144 |
| C24 | C25 | 1.411536 |
| C25 | C27 | 1.403179 |
| C25 | H26 | 1.105482 |
| C27 | H28 | 1.100724 |
| C27 | C29 | 1.404350 |
| C29 | H30 | 1.100858 |
| C29 | C31 | 1.405065 |
| C31 | C33 | 1.402933 |
| C31 | H32 | 1.100896 |
| C33 | H34 | 1.101066 |
| C35 | C36 | 1.410939 |
| C35 | C44 | 1.410430 |
| C36 | C38 | 1.404937 |
| C36 | H37 | 1.108563 |
| C38 | H39 | 1.101300 |
| C38 | C40 | 1.403799 |
| C40 | C42 | 1.405291 |
| C40 | H41 | 1.100921 |
| C42 | H43 | 1.100864 |
| C42 | C44 | 1.402242 |
| C44 | H45 | 1.100991 |
| C46 | C55 | 1.415223 |
| C46 | C47 | 1.414360 |
| C47 | H48 | 1.100447 |
| C47 | C49 | 1.401551 |
| C49 | C51 | 1.404654 |
| C49 | H50 | 1.100186 |
| C51 | C53 | 1.403785 |
| C51 | H52 | 1.100290 |
| C53 | H54 | 1.100681 |
| C53 | C55 | 1.405733 |
| C55 | H56 | 1.101210 |
| P57 | C69 | 1.836783 |
| P57 | C80 | 1.839599 |
| P57 | C58 | 1.841411 |
| C58 | C67 | 1.413327 |
| C58 | C59 | 1.409085 |
| C59 | H60 | 1.100460 |
| C59 | C61 | 1.404928 |
| C61 | C63 | 1.403824 |
| C61 | H62 | 1.100856 |
| C63 | H64 | 1.100550 |
| C63 | C65 | 1.406079 |
| C65 | C67 | 1.401118 |
| C65 | H66 | 1.100863 |
| C67 | H68 | 1.101935 |
| C69 | C78 | 1.410847 |
| C69 | C70 | 1.409651 |
| C70 | H71 | 1.100688 |
| C70 | C72 | 1.403909 |
| C72 | H73 | 1.101005 |
| C72 | C74 | 1.405302 |
| C74 | H75 | 1.100852 |
| C74 | C76 | 1.404658 |
| C76 | H77 | 1.100870 |
| C76 | C78 | 1.402039 |
| C78 | H79 | 1.100264 |
| C80 | C89 | 1.411363 |
| C80 | C81 | 1.409079 |
| C81 | H82 | 1.100022 |
| C81 | C83 | 1.403098 |
| C83 | C85 | 1.404212 |
| C83 | H84 | 1.100798 |
| C85 | H86 | 1.100742 |
| C85 | C87 | 1.404049 |
| C87 | C89 | 1.402079 |
| C87 | H88 | 1.099450 |
| C89 | H90 | 1.101106 |
Solvation input
| CPCM Dielectric | -0.02358374Eh |
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 | -2731.16459236 | Eh |
| Nuclear Repulsion | 7570.99502942 | Eh |
| Electronic Energy | -10302.15962178 | Eh |
| One Electron Energy | -18870.24856032 | Eh |
| Two Electron Energy | 8568.08893854 | Eh |
| Potential Energy | -5373.78106635 | Eh |
| Kinetic Energy | 2642.61647399 | Eh |
| Virial Ratio | 2.03350774 | |
| MP2 Energy | -2735.12361502 | Eh |
| Dispersion correction | -0.097818190 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.81426 | -16.57148 | -1.75722 |
| y | 120.90359 | -118.19611 | 2.70748 |
| z | -10.09483 | 8.47697 | -1.61786 |
| μ [Debye] | 9.17717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2731.16459236 | Eh |
| CPCM Dielectric | -0.02358374 | Eh |
| Nuclear Repulsion | 7570.99502942 | Eh |
| MP2 Energy | -2735.12361502 | Eh |
| Dispersion correction | -0.097818190 | Eh |
Report data
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