GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-10-ts-c3-c4/3j-iprjohnphos-10-ts-c3-c4-orcasp 3j-iprjohnphos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4484 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.118314 |
| Pd1 | O2 | 2.027388 |
| Pd1 | P24 | 2.256331 |
| Pd1 | C7 | 2.200462 |
| Pd1 | H6 | 1.923395 |
| O2 | H3 | 0.980394 |
| O4 | H5 | 0.979673 |
| H6 | C7 | 1.309414 |
| C7 | C8 | 1.400393 |
| C7 | C9 | 1.433593 |
| C8 | H19 | 1.102487 |
| C8 | C12 | 1.423551 |
| C9 | H17 | 1.101492 |
| C9 | C10 | 1.384809 |
| C10 | H18 | 1.101811 |
| C10 | C11 | 1.427698 |
| C11 | C16 | 1.425155 |
| C11 | C12 | 1.445686 |
| C12 | C13 | 1.427175 |
| C13 | H22 | 1.101471 |
| C13 | C14 | 1.386445 |
| C14 | H23 | 1.100486 |
| C14 | C15 | 1.422102 |
| C15 | C16 | 1.387829 |
| C15 | H20 | 1.100716 |
| C16 | H21 | 1.101323 |
| P24 | C25 | 1.851003 |
| P24 | C46 | 1.878904 |
| P24 | C56 | 1.893332 |
| C25 | C26 | 1.425810 |
| C25 | C44 | 1.413650 |
| C26 | C38 | 1.414009 |
| C26 | C27 | 1.495757 |
| C27 | C28 | 1.412263 |
| C27 | C36 | 1.412070 |
| C28 | C29 | 1.403099 |
| C28 | H35 | 1.100881 |
| C29 | H30 | 1.100745 |
| C29 | C31 | 1.405053 |
| C31 | C33 | 1.403479 |
| C31 | H32 | 1.100877 |
| C33 | C36 | 1.405538 |
| C33 | H34 | 1.101759 |
| C36 | H37 | 1.102563 |
| C38 | H39 | 1.100502 |
| C38 | C40 | 1.399685 |
| C40 | H41 | 1.100532 |
| C40 | C42 | 1.400697 |
| C42 | H43 | 1.100354 |
| C42 | C44 | 1.400860 |
| C44 | H45 | 1.098623 |
| C46 | C48 | 1.532522 |
| C46 | C52 | 1.536585 |
| C46 | H47 | 1.111079 |
| C48 | H50 | 1.109405 |
| C48 | H51 | 1.110030 |
| C48 | H49 | 1.107138 |
| C52 | H53 | 1.109630 |
| C52 | H54 | 1.109695 |
| C52 | H55 | 1.109060 |
| C56 | H57 | 1.109746 |
| C56 | C62 | 1.531437 |
| C56 | C58 | 1.531563 |
| C58 | H59 | 1.104241 |
| C58 | H61 | 1.109334 |
| C58 | H60 | 1.109239 |
| C62 | H65 | 1.109803 |
| C62 | H64 | 1.110108 |
| C62 | H63 | 1.107011 |
Solvation input
| CPCM Dielectric | -0.01622408Eh |
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 | -1702.00740931 | Eh |
| Nuclear Repulsion | 3936.61846191 | Eh |
| Electronic Energy | -5638.62587122 | Eh |
| One Electron Energy | -10213.67194235 | Eh |
| Two Electron Energy | 4575.04607113 | Eh |
| Potential Energy | -3318.83918097 | Eh |
| Kinetic Energy | 1616.83177166 | Eh |
| Virial Ratio | 2.05268058 | |
| MP2 Energy | -1704.68649851 | Eh |
| Dispersion correction | -0.064386860 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.54420 | 31.19977 | -1.34443 |
| y | -76.01008 | 74.14066 | -1.86942 |
| z | 94.64050 | -92.57489 | 2.06561 |
| μ [Debye] | 7.86272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1702.00740931 | Eh |
| CPCM Dielectric | -0.01622408 | Eh |
| Nuclear Repulsion | 3936.61846191 | Eh |
| MP2 Energy | -1704.68649851 | Eh |
| Dispersion correction | -0.064386860 | Eh |
Report data
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