GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-82-ts-hc4-lpd0 2j-ptbu3-82-ts-hc4-lpd0-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1578 |
| 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 | C19 | 2.029252 |
| Pd1 | C2 | 2.020978 |
| Pd1 | P36 | 2.364877 |
| C2 | C3 | 1.394822 |
| C2 | C4 | 1.430807 |
| C3 | H14 | 1.101159 |
| C3 | C7 | 1.426355 |
| C4 | H12 | 1.100093 |
| C4 | C5 | 1.385759 |
| C5 | H13 | 1.102014 |
| C5 | C6 | 1.426890 |
| C6 | C11 | 1.423960 |
| C6 | C7 | 1.443198 |
| C7 | C8 | 1.426914 |
| C8 | C9 | 1.387579 |
| C8 | H17 | 1.101588 |
| C9 | H18 | 1.100895 |
| C9 | C10 | 1.421215 |
| C10 | C11 | 1.388389 |
| C10 | H15 | 1.100575 |
| C11 | H16 | 1.101703 |
| C19 | C34 | 1.430292 |
| C19 | C20 | 1.395155 |
| C20 | C22 | 1.426528 |
| C20 | H21 | 1.102404 |
| C22 | C23 | 1.426567 |
| C22 | C31 | 1.443737 |
| C23 | C25 | 1.387309 |
| C23 | H24 | 1.101604 |
| C25 | C27 | 1.421316 |
| C25 | H26 | 1.100816 |
| C27 | C29 | 1.388133 |
| C27 | H28 | 1.100665 |
| C29 | H30 | 1.101602 |
| C29 | C31 | 1.424460 |
| C31 | C32 | 1.427347 |
| C32 | C34 | 1.385723 |
| C32 | H33 | 1.102008 |
| C34 | H35 | 1.101163 |
| P36 | C37 | 1.936011 |
| P36 | C50 | 1.938974 |
| P36 | C63 | 1.935811 |
| C37 | C38 | 1.543806 |
| C37 | C46 | 1.537483 |
| C37 | C42 | 1.541746 |
| C38 | H41 | 1.102729 |
| C38 | H39 | 1.110848 |
| C38 | H40 | 1.107064 |
| C42 | H43 | 1.110419 |
| C42 | H45 | 1.105740 |
| C42 | H44 | 1.108523 |
| C46 | H49 | 1.106705 |
| C46 | H47 | 1.111335 |
| C46 | H48 | 1.105395 |
| C50 | C59 | 1.537560 |
| C50 | C55 | 1.541327 |
| C50 | C51 | 1.545028 |
| C51 | H52 | 1.102721 |
| C51 | H54 | 1.111238 |
| C51 | H53 | 1.109197 |
| C55 | H56 | 1.109066 |
| C55 | H57 | 1.110697 |
| C55 | H58 | 1.105542 |
| C59 | H60 | 1.106138 |
| C59 | H62 | 1.111475 |
| C59 | H61 | 1.106316 |
| C63 | C64 | 1.545762 |
| C63 | C68 | 1.540778 |
| C63 | C72 | 1.536858 |
| C64 | H67 | 1.102755 |
| C64 | H65 | 1.111179 |
| C64 | H66 | 1.113036 |
| C68 | H69 | 1.108551 |
| C68 | H71 | 1.110797 |
| C68 | H70 | 1.105540 |
| C72 | H75 | 1.111553 |
| C72 | H73 | 1.106083 |
| C72 | H74 | 1.105966 |
Solvation input
| CPCM Dielectric | -0.01559007Eh |
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 | -1708.57366185 | Eh |
| Nuclear Repulsion | 4124.35960801 | Eh |
| Electronic Energy | -5832.93326987 | Eh |
| One Electron Energy | -10590.93144105 | Eh |
| Two Electron Energy | 4757.99817118 | Eh |
| Potential Energy | -3331.76364040 | Eh |
| Kinetic Energy | 1623.18997854 | Eh |
| Virial Ratio | 2.05260240 | |
| MP2 Energy | -1711.37542884 | Eh |
| Dispersion correction | -0.069241616 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.83899 | -34.60312 | 2.23587 |
| y | -29.34077 | 30.57145 | 1.23068 |
| z | -20.21955 | 20.02802 | -0.19153 |
| μ [Debye] | 6.50541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1708.57366185 | Eh |
| CPCM Dielectric | -0.01559007 | Eh |
| Nuclear Repulsion | 4124.35960801 | Eh |
| MP2 Energy | -1711.37542884 | Eh |
| Dispersion correction | -0.069241616 | Eh |
Report data
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