GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-46-ub-ref/3h-ptbu3-46-ub-ref-orcasp 3h-ptbu3-46-ub-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4614 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H58O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.090056 |
| Pd1 | O4 | 1.996223 |
| Pd1 | P6 | 2.302114 |
| Pd1 | O2 | 2.105214 |
| O2 | H3 | 0.980179 |
| O2 | Pd7 | 2.091740 |
| O4 | H5 | 0.979435 |
| P6 | C26 | 1.933270 |
| P6 | C65 | 1.952203 |
| P6 | C13 | 1.947221 |
| Pd7 | O10 | 1.999048 |
| Pd7 | P12 | 2.290568 |
| Pd7 | O8 | 2.096303 |
| O8 | H9 | 0.983326 |
| O10 | H11 | 0.978008 |
| P12 | C52 | 1.947773 |
| P12 | C78 | 1.943213 |
| P12 | C39 | 1.938314 |
| C13 | C14 | 1.542322 |
| C13 | C15 | 1.541745 |
| C13 | C16 | 1.539795 |
| C14 | H22 | 1.104858 |
| C14 | H21 | 1.110496 |
| C14 | H20 | 1.108731 |
| C15 | H25 | 1.111404 |
| C15 | H23 | 1.105622 |
| C15 | H24 | 1.102347 |
| C16 | H19 | 1.102726 |
| C16 | H17 | 1.111425 |
| C16 | H18 | 1.106717 |
| C26 | C28 | 1.540347 |
| C26 | C27 | 1.539090 |
| C26 | C29 | 1.543071 |
| C27 | H35 | 1.111258 |
| C27 | H34 | 1.105241 |
| C27 | H33 | 1.105116 |
| C28 | H37 | 1.110487 |
| C28 | H36 | 1.107863 |
| C28 | H38 | 1.105654 |
| C29 | H32 | 1.101552 |
| C29 | H30 | 1.111136 |
| C29 | H31 | 1.107277 |
| C39 | C41 | 1.540612 |
| C39 | C42 | 1.541883 |
| C39 | C40 | 1.540192 |
| C40 | H47 | 1.104659 |
| C40 | H48 | 1.111226 |
| C40 | H46 | 1.105149 |
| C41 | H50 | 1.108342 |
| C41 | H51 | 1.110574 |
| C41 | H49 | 1.105211 |
| C42 | H45 | 1.111228 |
| C42 | H43 | 1.107184 |
| C42 | H44 | 1.101630 |
| C52 | C55 | 1.538806 |
| C52 | C54 | 1.546056 |
| C52 | C53 | 1.543047 |
| C53 | H60 | 1.108509 |
| C53 | H59 | 1.106039 |
| C53 | H61 | 1.110944 |
| C54 | H63 | 1.107205 |
| C54 | H62 | 1.111093 |
| C54 | H64 | 1.103921 |
| C55 | H56 | 1.106266 |
| C55 | H57 | 1.110991 |
| C55 | H58 | 1.105725 |
| C65 | C74 | 1.544707 |
| C65 | C70 | 1.538850 |
| C65 | C66 | 1.543120 |
| C66 | H67 | 1.105584 |
| C66 | H68 | 1.111290 |
| C66 | H69 | 1.107524 |
| C70 | H71 | 1.110992 |
| C70 | H73 | 1.106491 |
| C70 | H72 | 1.105588 |
| C74 | H76 | 1.111085 |
| C74 | H77 | 1.105875 |
| C74 | H75 | 1.103945 |
| C78 | C79 | 1.544589 |
| C78 | C87 | 1.539432 |
| C78 | C83 | 1.540974 |
| C79 | H82 | 1.101996 |
| C79 | H81 | 1.111167 |
| C79 | H80 | 1.104216 |
| C83 | H85 | 1.110321 |
| C83 | H86 | 1.104850 |
| C83 | H84 | 1.105886 |
| C87 | H88 | 1.106514 |
| C87 | H90 | 1.111310 |
| C87 | H89 | 1.103809 |
Solvation input
| CPCM Dielectric | -0.01409316Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2183.52915998 | Eh |
| Nuclear Repulsion | 5307.27554024 | Eh |
| Electronic Energy | -7490.80470023 | Eh |
| One Electron Energy | -13673.91070847 | Eh |
| Two Electron Energy | 6183.10600825 | Eh |
| Potential Energy | -4202.07174682 | Eh |
| Kinetic Energy | 2018.54258684 | Eh |
| Virial Ratio | 2.08173549 | |
| MP2 Energy | -2186.74348432 | Eh |
| Dispersion correction | -0.083990484 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.83539 | 1.38027 | -0.45511 |
| y | 177.52564 | -174.40554 | 3.12010 |
| z | -57.05266 | 57.82541 | 0.77274 |
| μ [Debye] | 8.25176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2183.52915998 | Eh |
| CPCM Dielectric | -0.01409316 | Eh |
| Nuclear Repulsion | 5307.27554024 | Eh |
| MP2 Energy | -2186.74348432 | Eh |
| Dispersion correction | -0.083990484 | Eh |
Report data
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