GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-44-ts-t3-p1/3c-pipr3-44-ts-t3-p1-orcasp 3c-pipr3-44-ts-t3-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4970 |
| 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 | O2 | 2.021168 |
| Pd1 | C6 | 2.014552 |
| Pd1 | P23 | 2.409960 |
| O2 | H3 | 0.977748 |
| O4 | H5 | 0.979451 |
| O4 | H85 | 0.996075 |
| C6 | C7 | 1.397390 |
| C6 | C8 | 1.430655 |
| C7 | C11 | 1.428888 |
| C7 | H18 | 1.104801 |
| C8 | C9 | 1.388988 |
| C8 | H16 | 1.101018 |
| C9 | H17 | 1.102516 |
| C9 | C10 | 1.425341 |
| C10 | C15 | 1.425469 |
| C10 | C11 | 1.442896 |
| C11 | C12 | 1.426522 |
| C12 | C13 | 1.387271 |
| C12 | H21 | 1.101808 |
| C13 | H22 | 1.100854 |
| C13 | C14 | 1.421777 |
| C14 | H19 | 1.100610 |
| C14 | C15 | 1.387458 |
| C15 | H20 | 1.101676 |
| P23 | C44 | 1.879310 |
| P23 | C24 | 1.883809 |
| P23 | C34 | 1.890926 |
| C24 | C29 | 1.533745 |
| C24 | H33 | 1.111804 |
| C24 | C25 | 1.534864 |
| C25 | H27 | 1.106887 |
| C25 | H26 | 1.110267 |
| C25 | H28 | 1.109256 |
| C29 | H32 | 1.107427 |
| C29 | H30 | 1.110351 |
| C29 | H31 | 1.107285 |
| C34 | C39 | 1.533471 |
| C34 | H43 | 1.113072 |
| C34 | C35 | 1.534212 |
| C35 | H37 | 1.105562 |
| C35 | H36 | 1.108244 |
| C35 | H38 | 1.110714 |
| C39 | H40 | 1.105960 |
| C39 | H42 | 1.110404 |
| C39 | H41 | 1.107633 |
| C44 | C49 | 1.531860 |
| C44 | H53 | 1.112250 |
| C44 | C45 | 1.531016 |
| C45 | H48 | 1.109413 |
| C45 | H47 | 1.110635 |
| C45 | H46 | 1.107777 |
| C49 | H50 | 1.111109 |
| C49 | H51 | 1.105423 |
| C49 | H52 | 1.110084 |
| P54 | C65 | 1.883090 |
| P54 | C75 | 1.905419 |
| P54 | C55 | 1.883556 |
| C55 | H64 | 1.111976 |
| C55 | C60 | 1.532384 |
| C55 | C56 | 1.533292 |
| C56 | H59 | 1.108177 |
| C56 | H58 | 1.112451 |
| C56 | H57 | 1.110201 |
| C60 | H63 | 1.106467 |
| C60 | H62 | 1.109769 |
| C60 | H61 | 1.107844 |
| C65 | C71 | 1.531872 |
| C65 | H70 | 1.110556 |
| C65 | C66 | 1.534016 |
| C66 | H68 | 1.109611 |
| C66 | H69 | 1.106578 |
| C66 | H67 | 1.107498 |
| C71 | H72 | 1.110736 |
| C71 | H73 | 1.107950 |
| C71 | H74 | 1.108107 |
| C75 | H76 | 1.112901 |
| C75 | C77 | 1.533057 |
| C75 | C81 | 1.535213 |
| C77 | H78 | 1.107503 |
| C77 | H79 | 1.111075 |
| C77 | H80 | 1.106783 |
| C81 | H82 | 1.108297 |
| C81 | H83 | 1.108715 |
| C81 | H84 | 1.109988 |
Solvation input
| CPCM Dielectric | -0.01372333Eh |
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 | -2054.32671504 | Eh |
| Nuclear Repulsion | 4752.65563870 | Eh |
| Electronic Energy | -6806.98235374 | Eh |
| One Electron Energy | -12330.39784367 | Eh |
| Two Electron Energy | 5523.41548993 | Eh |
| Potential Energy | -4023.11445170 | Eh |
| Kinetic Energy | 1968.78773666 | Eh |
| Virial Ratio | 2.04344754 | |
| MP2 Energy | -2057.22703084 | Eh |
| Dispersion correction | -0.076872501 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.18697 | 11.84931 | -1.33766 |
| y | 55.36977 | -53.81410 | 1.55567 |
| z | -27.67316 | 26.93591 | -0.73725 |
| μ [Debye] | 5.54146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.32671504 | Eh |
| CPCM Dielectric | -0.01372333 | Eh |
| Nuclear Repulsion | 4752.6556387 | Eh |
| MP2 Energy | -2057.22703084 | Eh |
| Dispersion correction | -0.076872501 | Eh |
Report data
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