GENERAL INFO
| Title: | /2f-pcpt3/2f-pcpt3-20-ts-t3-t4 2f-pcpt3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1883 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.939192 |
| Pd1 | O4 | 2.121336 |
| Pd1 | C7 | 2.207648 |
| Pd1 | O2 | 1.996049 |
| Pd1 | P24 | 2.270100 |
| O2 | H3 | 0.978021 |
| O4 | H5 | 1.268023 |
| O4 | H6 | 0.979250 |
| H5 | C7 | 1.410414 |
| C7 | C8 | 1.399151 |
| C7 | C9 | 1.434922 |
| C8 | H19 | 1.103675 |
| C8 | C12 | 1.425448 |
| C9 | C10 | 1.385580 |
| C9 | H17 | 1.102280 |
| C10 | H18 | 1.102020 |
| C10 | C11 | 1.427998 |
| C11 | C16 | 1.425203 |
| C11 | C12 | 1.444493 |
| C12 | C13 | 1.426699 |
| C13 | H22 | 1.101491 |
| C13 | C14 | 1.386630 |
| C14 | H23 | 1.100602 |
| C14 | C15 | 1.421834 |
| C15 | H20 | 1.100742 |
| C15 | C16 | 1.387685 |
| C16 | H21 | 1.101414 |
| P24 | C25 | 1.857744 |
| P24 | C53 | 1.860066 |
| P24 | C39 | 1.854617 |
| C25 | C26 | 1.566256 |
| C25 | C35 | 1.554653 |
| C25 | H38 | 1.110828 |
| C26 | H34 | 1.108686 |
| C26 | C27 | 1.541717 |
| C26 | H33 | 1.109501 |
| C27 | H28 | 1.112119 |
| C27 | H29 | 1.108399 |
| C27 | C30 | 1.532866 |
| C30 | H32 | 1.108943 |
| C30 | C35 | 1.534475 |
| C30 | H31 | 1.112366 |
| C35 | H36 | 1.107986 |
| C35 | H37 | 1.112439 |
| C39 | H40 | 1.112173 |
| C39 | C41 | 1.563695 |
| C39 | C50 | 1.549571 |
| C41 | H42 | 1.109084 |
| C41 | H49 | 1.109032 |
| C41 | C43 | 1.546442 |
| C43 | H44 | 1.108397 |
| C43 | H48 | 1.108821 |
| C43 | C45 | 1.535363 |
| C45 | C50 | 1.533644 |
| C45 | H46 | 1.113098 |
| C45 | H47 | 1.108875 |
| C50 | H51 | 1.108333 |
| C50 | H52 | 1.107002 |
| C53 | H54 | 1.108130 |
| C53 | C55 | 1.556041 |
| C53 | C64 | 1.561216 |
| C55 | H56 | 1.111463 |
| C55 | H57 | 1.107531 |
| C55 | C58 | 1.539393 |
| C58 | H59 | 1.108828 |
| C58 | C60 | 1.534410 |
| C58 | H63 | 1.111659 |
| C60 | H62 | 1.111906 |
| C60 | C64 | 1.537839 |
| C60 | H61 | 1.108419 |
| C64 | H65 | 1.110008 |
| C64 | H66 | 1.107928 |
Solvation input
| CPCM Dielectric | -0.01171868Eh |
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 | -1590.40544363 | Eh |
| Nuclear Repulsion | 3413.47353378 | Eh |
| Electronic Energy | -5003.87897742 | Eh |
| One Electron Energy | -9019.44186816 | Eh |
| Two Electron Energy | 4015.56289074 | Eh |
| Potential Energy | -3096.11754828 | Eh |
| Kinetic Energy | 1505.71210465 | Eh |
| Virial Ratio | 2.05624803 | |
| MP2 Energy | -1592.91291564 | Eh |
| Dispersion correction | -0.055743577 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.79280 | -38.22946 | 1.56334 |
| y | -22.77202 | 22.41552 | -0.35650 |
| z | 28.03978 | -28.41016 | -0.37038 |
| μ [Debye] | 4.18302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.40544363 | Eh |
| CPCM Dielectric | -0.01171868 | Eh |
| Nuclear Repulsion | 3413.47353378 | Eh |
| MP2 Energy | -1592.91291564 | Eh |
| Dispersion correction | -0.055743577 | Eh |
Report data
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