GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-96-hc4/3h-ptbu3-96-hc4-orcasp 3h-ptbu3-96-hc4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4566 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H41PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P36 | 2.398104 |
| Pd1 | C2 | 1.985641 |
| Pd1 | C19 | 2.008654 |
| C2 | C3 | 1.390691 |
| C2 | C4 | 1.428502 |
| C3 | H14 | 1.100337 |
| C3 | C7 | 1.428445 |
| C4 | C5 | 1.387741 |
| C4 | H12 | 1.100038 |
| C5 | H13 | 1.102037 |
| C5 | C6 | 1.425366 |
| C6 | C11 | 1.425122 |
| C6 | C7 | 1.442932 |
| C7 | C8 | 1.426880 |
| C8 | H17 | 1.101709 |
| C8 | C9 | 1.387348 |
| C9 | H18 | 1.100913 |
| C9 | C10 | 1.421583 |
| C10 | H15 | 1.100600 |
| C10 | C11 | 1.387657 |
| C11 | H16 | 1.101672 |
| C19 | C34 | 1.430867 |
| C19 | C20 | 1.394365 |
| C20 | C22 | 1.427639 |
| C20 | H21 | 1.102873 |
| C22 | C23 | 1.426777 |
| C22 | C31 | 1.443710 |
| C23 | H24 | 1.101686 |
| C23 | C25 | 1.387125 |
| C25 | H26 | 1.100910 |
| C25 | C27 | 1.421760 |
| C27 | H28 | 1.100755 |
| C27 | C29 | 1.387590 |
| C29 | C31 | 1.425469 |
| C29 | H30 | 1.101752 |
| C31 | C32 | 1.425991 |
| C32 | H33 | 1.102347 |
| C32 | C34 | 1.387844 |
| C34 | H35 | 1.102601 |
| P36 | C37 | 1.934970 |
| P36 | C50 | 1.936462 |
| P36 | C63 | 1.931352 |
| C37 | C42 | 1.547212 |
| C37 | C38 | 1.540747 |
| C37 | C46 | 1.536343 |
| C38 | H39 | 1.110804 |
| C38 | H41 | 1.105412 |
| C38 | H40 | 1.108581 |
| C42 | H43 | 1.111193 |
| C42 | H45 | 1.102253 |
| C42 | H44 | 1.118951 |
| C46 | H47 | 1.111620 |
| C46 | H49 | 1.106331 |
| C46 | H48 | 1.105965 |
| C50 | C51 | 1.541489 |
| C50 | C55 | 1.544610 |
| C50 | C59 | 1.537185 |
| C51 | H52 | 1.105388 |
| C51 | H54 | 1.110607 |
| C51 | H53 | 1.109162 |
| C55 | H57 | 1.111028 |
| C55 | H58 | 1.102679 |
| C55 | H56 | 1.108502 |
| C59 | H61 | 1.111441 |
| C59 | H60 | 1.106261 |
| C59 | H62 | 1.106086 |
| C63 | C68 | 1.538089 |
| C63 | C72 | 1.542314 |
| C63 | C64 | 1.543915 |
| C64 | H65 | 1.102712 |
| C64 | H67 | 1.110820 |
| C64 | H66 | 1.106233 |
| C68 | H70 | 1.105385 |
| C68 | H71 | 1.111305 |
| C68 | H69 | 1.106622 |
| C72 | H73 | 1.105685 |
| C72 | H75 | 1.110442 |
| C72 | H74 | 1.108267 |
Solvation input
| CPCM Dielectric | -0.01776076Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1708.58357249 | Eh |
| Nuclear Repulsion | 4116.25140887 | Eh |
| Electronic Energy | -5824.83498136 | Eh |
| One Electron Energy | -10574.29975213 | Eh |
| Two Electron Energy | 4749.46477077 | Eh |
| Potential Energy | -3331.70744559 | Eh |
| Kinetic Energy | 1623.12387310 | Eh |
| Virial Ratio | 2.05265137 | |
| MP2 Energy | -1711.37823952 | Eh |
| Dispersion correction | -0.069137540 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.39961 | 17.95791 | 2.55829 |
| y | -43.37208 | 41.13383 | -2.23825 |
| z | 35.23584 | -34.84105 | 0.39479 |
| μ [Debye] | 8.69818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1708.58357249 | Eh |
| CPCM Dielectric | -0.01776076 | Eh |
| Nuclear Repulsion | 4116.25140887 | Eh |
| MP2 Energy | -1711.37823952 | Eh |
| Dispersion correction | -0.069137540 | Eh |
Report data
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