GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-43-t3-lig/3c-pipr3-43-t3-lig-orcasp 3c-pipr3-43-t3-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4972 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H52O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C6 | 2.026605 |
| Pd1 | P23 | 2.371803 |
| Pd1 | O2 | 1.997223 |
| Pd1 | O4 | 2.176260 |
| O2 | H3 | 0.977119 |
| O4 | H85 | 0.981982 |
| O4 | H5 | 1.028455 |
| C6 | C8 | 1.432743 |
| C6 | C7 | 1.397920 |
| C7 | H18 | 1.107972 |
| C7 | C11 | 1.428884 |
| C8 | H16 | 1.101615 |
| C8 | C9 | 1.388054 |
| C9 | C10 | 1.426843 |
| C9 | H17 | 1.102730 |
| C10 | C15 | 1.425463 |
| C10 | C11 | 1.442983 |
| C11 | C12 | 1.426349 |
| C12 | C13 | 1.387598 |
| C12 | H21 | 1.101993 |
| C13 | C14 | 1.421809 |
| C13 | H22 | 1.100885 |
| C14 | C15 | 1.388126 |
| C14 | H19 | 1.100632 |
| C15 | H20 | 1.101772 |
| P23 | C44 | 1.877878 |
| P23 | C24 | 1.892944 |
| P23 | C34 | 1.884006 |
| C24 | C29 | 1.538377 |
| C24 | H33 | 1.113850 |
| C24 | C25 | 1.535059 |
| C25 | H27 | 1.107214 |
| C25 | H28 | 1.110594 |
| C25 | H26 | 1.110097 |
| C29 | H30 | 1.109790 |
| C29 | H32 | 1.105890 |
| C29 | H31 | 1.110528 |
| C34 | H43 | 1.112732 |
| C34 | C35 | 1.534650 |
| C34 | C39 | 1.533612 |
| C35 | H37 | 1.110638 |
| C35 | H38 | 1.108778 |
| C35 | H36 | 1.106646 |
| C39 | H42 | 1.110499 |
| C39 | H41 | 1.108978 |
| C39 | H40 | 1.106373 |
| C44 | H53 | 1.109215 |
| C44 | C49 | 1.533850 |
| C44 | C45 | 1.530655 |
| C45 | H48 | 1.110550 |
| C45 | H46 | 1.109965 |
| C45 | H47 | 1.109063 |
| C49 | H50 | 1.106959 |
| C49 | H52 | 1.108453 |
| C49 | H51 | 1.110298 |
| P54 | C65 | 1.881498 |
| P54 | C75 | 1.890377 |
| P54 | C55 | 1.877485 |
| C55 | H64 | 1.112023 |
| C55 | C56 | 1.533259 |
| C55 | C60 | 1.534436 |
| C56 | H59 | 1.106904 |
| C56 | H57 | 1.110078 |
| C56 | H58 | 1.111102 |
| C60 | H62 | 1.107754 |
| C60 | H63 | 1.110174 |
| C60 | H61 | 1.107681 |
| C65 | C71 | 1.531108 |
| C65 | H70 | 1.112029 |
| C65 | C66 | 1.534100 |
| C66 | H69 | 1.108962 |
| C66 | H67 | 1.108468 |
| C66 | H68 | 1.110692 |
| C71 | H73 | 1.109469 |
| C71 | H72 | 1.108132 |
| C71 | H74 | 1.110595 |
| C75 | C81 | 1.533034 |
| C75 | H76 | 1.112684 |
| C75 | C77 | 1.537255 |
| C77 | H79 | 1.109692 |
| C77 | H78 | 1.110598 |
| C77 | H80 | 1.108396 |
| C81 | H84 | 1.110750 |
| C81 | H82 | 1.108776 |
| C81 | H83 | 1.106682 |
Solvation input
| CPCM Dielectric | -0.01344712Eh |
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 | -2054.35892730 | Eh |
| Nuclear Repulsion | 4677.33507680 | Eh |
| Electronic Energy | -6731.69400410 | Eh |
| One Electron Energy | -12180.34430329 | Eh |
| Two Electron Energy | 5448.65029919 | Eh |
| Potential Energy | -4023.01583173 | Eh |
| Kinetic Energy | 1968.65690443 | Eh |
| Virial Ratio | 2.04353324 | |
| MP2 Energy | -2057.25026888 | Eh |
| Dispersion correction | -0.073533808 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 69.24983 | -68.96624 | 0.28358 |
| y | 88.01196 | -85.66483 | 2.34713 |
| z | -4.97733 | 3.98465 | -0.99268 |
| μ [Debye] | 6.51755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.3589273 | Eh |
| CPCM Dielectric | -0.01344712 | Eh |
| Nuclear Repulsion | 4677.3350768 | Eh |
| MP2 Energy | -2057.25026888 | Eh |
| Dispersion correction | -0.073533808 | Eh |
Report data
This HTML file
