GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-20-ts-t3-t4/3e-pcy3-20-ts-t3-t4-orcasp 3e-pcy3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4856 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H43O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.934482 |
| Pd1 | O4 | 2.133187 |
| Pd1 | C7 | 2.200492 |
| Pd1 | O2 | 1.998766 |
| Pd1 | P24 | 2.289612 |
| O2 | H3 | 0.977843 |
| O4 | H5 | 1.278430 |
| O4 | H6 | 0.978660 |
| H5 | C7 | 1.396748 |
| C7 | C9 | 1.434591 |
| C7 | C8 | 1.399581 |
| C8 | H19 | 1.103686 |
| C8 | C12 | 1.425549 |
| C9 | H17 | 1.101840 |
| C9 | C10 | 1.384995 |
| C10 | C11 | 1.428203 |
| C10 | H18 | 1.101923 |
| C11 | C12 | 1.444502 |
| C11 | C16 | 1.425085 |
| C12 | C13 | 1.426680 |
| C13 | H22 | 1.101529 |
| C13 | C14 | 1.386671 |
| C14 | H23 | 1.100591 |
| C14 | C15 | 1.421768 |
| C15 | H20 | 1.100730 |
| C15 | C16 | 1.387756 |
| C16 | H21 | 1.101371 |
| P24 | C25 | 1.893417 |
| P24 | C59 | 1.868702 |
| P24 | C42 | 1.876064 |
| C25 | H38 | 1.112519 |
| C25 | C26 | 1.541626 |
| C25 | C39 | 1.549294 |
| C26 | H36 | 1.114432 |
| C26 | H37 | 1.108595 |
| C26 | C27 | 1.533494 |
| C27 | H28 | 1.114007 |
| C27 | C30 | 1.533732 |
| C27 | H29 | 1.110354 |
| C30 | H32 | 1.109983 |
| C30 | C33 | 1.531816 |
| C30 | H31 | 1.114892 |
| C33 | H35 | 1.115069 |
| C33 | H34 | 1.110265 |
| C33 | C39 | 1.534270 |
| C39 | H40 | 1.107974 |
| C39 | H41 | 1.113713 |
| C42 | C55 | 1.542681 |
| C42 | C43 | 1.540943 |
| C42 | H58 | 1.114578 |
| C43 | H45 | 1.108076 |
| C43 | C46 | 1.534302 |
| C43 | H44 | 1.113258 |
| C46 | C48 | 1.531858 |
| C46 | H54 | 1.113502 |
| C46 | H47 | 1.110294 |
| C48 | H50 | 1.110119 |
| C48 | H49 | 1.113707 |
| C48 | C51 | 1.532091 |
| C51 | H52 | 1.110057 |
| C51 | H53 | 1.113881 |
| C51 | C55 | 1.535113 |
| C55 | H56 | 1.111780 |
| C55 | H57 | 1.108179 |
| C59 | C73 | 1.538669 |
| C59 | H72 | 1.111675 |
| C59 | C60 | 1.541218 |
| C60 | H62 | 1.111384 |
| C60 | C63 | 1.534722 |
| C60 | H61 | 1.108345 |
| C63 | H64 | 1.110354 |
| C63 | H65 | 1.113305 |
| C63 | C66 | 1.534001 |
| C66 | H67 | 1.113926 |
| C66 | H71 | 1.110395 |
| C66 | C68 | 1.533862 |
| C68 | C73 | 1.536276 |
| C68 | H69 | 1.113292 |
| C68 | H70 | 1.110533 |
| C73 | H75 | 1.110855 |
| C73 | H74 | 1.112530 |
Solvation input
| CPCM Dielectric | -0.01208019Eh |
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 | -1707.95072712 | Eh |
| Nuclear Repulsion | 4017.42532247 | Eh |
| Electronic Energy | -5725.37604959 | Eh |
| One Electron Energy | -10382.71430695 | Eh |
| Two Electron Energy | 4657.33825736 | Eh |
| Potential Energy | -3330.67952345 | Eh |
| Kinetic Energy | 1622.72879633 | Eh |
| Virial Ratio | 2.05251767 | |
| MP2 Energy | -1710.70250506 | Eh |
| Dispersion correction | -0.063651099 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.05804 | -60.68785 | 1.37019 |
| y | -28.53630 | 28.79760 | 0.26130 |
| z | -28.29211 | 27.40096 | -0.89116 |
| μ [Debye] | 4.20732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1707.95072712 | Eh |
| CPCM Dielectric | -0.01208019 | Eh |
| Nuclear Repulsion | 4017.42532247 | Eh |
| MP2 Energy | -1710.70250506 | Eh |
| Dispersion correction | -0.063651099 | Eh |
Report data
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