GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-10-ts-c3-c4/3d-pcpt3-10-ts-c3-c4-orcasp 3d-pcpt3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4944 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.254421 |
| Pd1 | O4 | 2.123701 |
| Pd1 | O2 | 2.016404 |
| Pd1 | C7 | 2.198747 |
| Pd1 | H6 | 1.929022 |
| O2 | H3 | 0.979777 |
| O4 | H5 | 0.979588 |
| H6 | C7 | 1.313176 |
| C7 | C8 | 1.399348 |
| C7 | C9 | 1.434889 |
| C8 | C12 | 1.424496 |
| C8 | H19 | 1.103067 |
| C9 | C10 | 1.384999 |
| C9 | H17 | 1.101294 |
| C10 | C11 | 1.429467 |
| C10 | H18 | 1.101743 |
| C11 | C12 | 1.444318 |
| C11 | C16 | 1.424773 |
| C12 | C13 | 1.426377 |
| C13 | H22 | 1.101333 |
| C13 | C14 | 1.386884 |
| C14 | H23 | 1.100354 |
| C14 | C15 | 1.421553 |
| C15 | C16 | 1.388464 |
| C15 | H20 | 1.100619 |
| C16 | H21 | 1.101246 |
| P24 | C25 | 1.868566 |
| P24 | C53 | 1.859663 |
| P24 | C39 | 1.861229 |
| C25 | C35 | 1.560988 |
| C25 | C26 | 1.560911 |
| C25 | H38 | 1.109789 |
| C26 | H34 | 1.107488 |
| C26 | C27 | 1.538901 |
| C26 | H33 | 1.109052 |
| C27 | H28 | 1.109387 |
| C27 | C30 | 1.532047 |
| C27 | H29 | 1.111764 |
| C30 | C35 | 1.535271 |
| C30 | H31 | 1.108519 |
| C30 | H32 | 1.113758 |
| C35 | H37 | 1.108768 |
| C35 | H36 | 1.109807 |
| C39 | H40 | 1.111169 |
| C39 | C41 | 1.547108 |
| C39 | C50 | 1.539604 |
| C41 | H42 | 1.106041 |
| C41 | C43 | 1.557556 |
| C41 | H49 | 1.110711 |
| C43 | H48 | 1.108742 |
| C43 | H44 | 1.108015 |
| C43 | C45 | 1.548830 |
| C45 | H46 | 1.109523 |
| C45 | H47 | 1.108339 |
| C45 | C50 | 1.534878 |
| C50 | H51 | 1.105866 |
| C50 | H52 | 1.110567 |
| C53 | H54 | 1.112184 |
| C53 | C64 | 1.551151 |
| C53 | C55 | 1.564884 |
| C55 | C58 | 1.542473 |
| C55 | H56 | 1.109499 |
| C55 | H57 | 1.109557 |
| C58 | C60 | 1.534756 |
| C58 | H59 | 1.108779 |
| C58 | H63 | 1.108597 |
| C60 | H62 | 1.108969 |
| C60 | C64 | 1.534864 |
| C60 | H61 | 1.113346 |
| C64 | H66 | 1.105607 |
| C64 | H65 | 1.108453 |
Solvation input
| CPCM Dielectric | -0.01216752Eh |
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 | -1590.40206356 | Eh |
| Nuclear Repulsion | 3587.91552178 | Eh |
| Electronic Energy | -5178.31758534 | Eh |
| One Electron Energy | -9367.50836961 | Eh |
| Two Electron Energy | 4189.19078427 | Eh |
| Potential Energy | -3096.15401117 | Eh |
| Kinetic Energy | 1505.75194761 | Eh |
| Virial Ratio | 2.05621784 | |
| MP2 Energy | -1592.91759722 | Eh |
| Dispersion correction | -0.059548315 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.50179 | -53.69307 | 1.80871 |
| y | -102.65415 | 100.58589 | -2.06826 |
| z | -70.35870 | 69.05895 | -1.29976 |
| μ [Debye] | 7.72577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.40206356 | Eh |
| CPCM Dielectric | -0.01216752 | Eh |
| Nuclear Repulsion | 3587.91552178 | Eh |
| MP2 Energy | -1592.91759722 | Eh |
| Dispersion correction | -0.059548315 | Eh |
Report data
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