GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-44-ts-t3-p1 9e-pcbu3-44-ts-t3-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/424 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H52O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.033901 |
| Pd1 | C6 | 2.013381 |
| Pd1 | P23 | 2.409981 |
| O2 | H3 | 0.978680 |
| O4 | H91 | 0.979579 |
| O4 | H5 | 0.993246 |
| C6 | C8 | 1.434763 |
| C6 | C7 | 1.393035 |
| C7 | C11 | 1.428989 |
| C7 | H18 | 1.100914 |
| C8 | C9 | 1.388914 |
| C8 | H16 | 1.103162 |
| C9 | C10 | 1.425665 |
| C9 | H17 | 1.102294 |
| C10 | C15 | 1.425161 |
| C10 | C11 | 1.442725 |
| C11 | C12 | 1.426750 |
| C12 | H21 | 1.101770 |
| C12 | C13 | 1.387593 |
| C13 | C14 | 1.421596 |
| C13 | H22 | 1.100869 |
| C14 | H19 | 1.100577 |
| C14 | C15 | 1.387735 |
| C15 | H20 | 1.101629 |
| P23 | C35 | 1.853636 |
| P23 | C24 | 1.858465 |
| P23 | C46 | 1.859160 |
| C24 | C32 | 1.554794 |
| C24 | H31 | 1.112442 |
| C24 | C25 | 1.556060 |
| C25 | C27 | 1.551213 |
| C25 | H30 | 1.110467 |
| C25 | H26 | 1.108674 |
| C27 | H29 | 1.108744 |
| C27 | C32 | 1.549834 |
| C27 | H28 | 1.109455 |
| C32 | H34 | 1.110963 |
| C32 | H33 | 1.108388 |
| C35 | H42 | 1.111712 |
| C35 | C36 | 1.555092 |
| C35 | C43 | 1.554692 |
| C36 | H37 | 1.107718 |
| C36 | H38 | 1.108820 |
| C36 | C39 | 1.551454 |
| C39 | H40 | 1.108711 |
| C39 | C43 | 1.551608 |
| C39 | H41 | 1.108818 |
| C43 | H44 | 1.108353 |
| C43 | H45 | 1.109696 |
| C46 | C47 | 1.557123 |
| C46 | H56 | 1.111853 |
| C46 | C53 | 1.551561 |
| C47 | H52 | 1.107992 |
| C47 | H48 | 1.106540 |
| C47 | C49 | 1.551290 |
| C49 | H50 | 1.108113 |
| C49 | H51 | 1.108846 |
| C49 | C53 | 1.549644 |
| C53 | H55 | 1.108714 |
| C53 | H54 | 1.106931 |
| P57 | C80 | 1.861847 |
| P57 | C58 | 1.860424 |
| P57 | C69 | 1.868662 |
| C58 | C59 | 1.555378 |
| C58 | C66 | 1.553528 |
| C58 | H65 | 1.108174 |
| C59 | H60 | 1.108386 |
| C59 | H64 | 1.109433 |
| C59 | C61 | 1.551364 |
| C61 | H62 | 1.108416 |
| C61 | H63 | 1.108405 |
| C61 | C66 | 1.551257 |
| C66 | H67 | 1.108390 |
| C66 | H68 | 1.109923 |
| C69 | C70 | 1.556425 |
| C69 | H76 | 1.110777 |
| C69 | C77 | 1.555965 |
| C70 | H71 | 1.108667 |
| C70 | H72 | 1.110504 |
| C70 | C73 | 1.551214 |
| C73 | H75 | 1.108513 |
| C73 | C77 | 1.551363 |
| C73 | H74 | 1.108309 |
| C77 | H79 | 1.108574 |
| C77 | H78 | 1.107612 |
| C80 | C81 | 1.554055 |
| C80 | H90 | 1.112671 |
| C80 | C87 | 1.551487 |
| C81 | H82 | 1.111755 |
| C81 | H86 | 1.108816 |
| C81 | C83 | 1.550229 |
| C83 | H85 | 1.109210 |
| C83 | C87 | 1.547904 |
| C83 | H84 | 1.108620 |
| C87 | H89 | 1.108164 |
| C87 | H88 | 1.106240 |
Solvation input
| CPCM Dielectric | -0.01242565Eh |
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 | -2282.12435821 | Eh |
| Nuclear Repulsion | 5863.25112179 | Eh |
| Electronic Energy | -8145.37547999 | Eh |
| One Electron Energy | -14855.85466744 | Eh |
| Two Electron Energy | 6710.47918744 | Eh |
| Potential Energy | -4477.86131236 | Eh |
| Kinetic Energy | 2195.73695416 | Eh |
| Virial Ratio | 2.03934324 | |
| MP2 Energy | -2285.41574737 | Eh |
| Dispersion correction | -0.083518225 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.54801 | -5.29757 | -0.74955 |
| y | 68.05262 | -66.20269 | 1.84993 |
| z | -2.47745 | 1.72046 | -0.75699 |
| μ [Debye] | 5.42606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2282.12435821 | Eh |
| CPCM Dielectric | -0.01242565 | Eh |
| Nuclear Repulsion | 5863.25112179 | Eh |
| MP2 Energy | -2285.41574737 | Eh |
| Dispersion correction | -0.083518225 | Eh |
Report data
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