GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-10-ts-c3-c4/3f-pcy2tbu-10-ts-c3-c4-orcasp 3f-pcy2tbu-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4754 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H41O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.112480 |
| Pd1 | P24 | 2.273882 |
| Pd1 | O2 | 2.015957 |
| Pd1 | C7 | 2.225969 |
| Pd1 | H6 | 1.917835 |
| O2 | H3 | 0.980013 |
| O4 | H5 | 0.979776 |
| H6 | C7 | 1.286949 |
| C7 | C8 | 1.399399 |
| C7 | C9 | 1.434399 |
| C8 | H19 | 1.102779 |
| C8 | C12 | 1.424367 |
| C9 | H17 | 1.101199 |
| C9 | C10 | 1.384561 |
| C10 | C11 | 1.429221 |
| C10 | H18 | 1.101651 |
| C11 | C16 | 1.424779 |
| C11 | C12 | 1.444317 |
| C12 | C13 | 1.426658 |
| C13 | C14 | 1.386877 |
| C13 | H22 | 1.101335 |
| C14 | C15 | 1.421641 |
| C14 | H23 | 1.100369 |
| C15 | C16 | 1.388244 |
| C15 | H20 | 1.100559 |
| C16 | H21 | 1.101238 |
| P24 | C42 | 1.871993 |
| P24 | C59 | 1.925372 |
| P24 | C25 | 1.877556 |
| C25 | C39 | 1.538997 |
| C25 | C26 | 1.540291 |
| C25 | H38 | 1.113943 |
| C26 | C27 | 1.536388 |
| C26 | H37 | 1.110619 |
| C26 | H36 | 1.106630 |
| C27 | H29 | 1.113875 |
| C27 | H28 | 1.110489 |
| C27 | C30 | 1.531955 |
| C30 | C33 | 1.531449 |
| C30 | H31 | 1.110335 |
| C30 | H32 | 1.110496 |
| C33 | H34 | 1.114058 |
| C33 | H35 | 1.110332 |
| C33 | C39 | 1.534788 |
| C39 | H41 | 1.106984 |
| C39 | H40 | 1.106534 |
| C42 | C56 | 1.544011 |
| C42 | H55 | 1.110031 |
| C42 | C43 | 1.537913 |
| C43 | H44 | 1.108923 |
| C43 | H45 | 1.112665 |
| C43 | C46 | 1.537291 |
| C46 | H48 | 1.113121 |
| C46 | C49 | 1.533289 |
| C46 | H47 | 1.110579 |
| C49 | H54 | 1.110395 |
| C49 | C51 | 1.533813 |
| C49 | H50 | 1.113993 |
| C51 | H53 | 1.110379 |
| C51 | H52 | 1.112714 |
| C51 | C56 | 1.534219 |
| C56 | H58 | 1.108000 |
| C56 | H57 | 1.110730 |
| C59 | C68 | 1.539928 |
| C59 | C64 | 1.543423 |
| C59 | C60 | 1.538976 |
| C60 | H63 | 1.110891 |
| C60 | H62 | 1.106821 |
| C60 | H61 | 1.107497 |
| C64 | H67 | 1.111182 |
| C64 | H65 | 1.108901 |
| C64 | H66 | 1.107413 |
| C68 | H71 | 1.110635 |
| C68 | H70 | 1.108438 |
| C68 | H69 | 1.110417 |
Solvation input
| CPCM Dielectric | -0.01278874Eh |
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 | -1630.76817326 | Eh |
| Nuclear Repulsion | 3811.37365130 | Eh |
| Electronic Energy | -5442.14182456 | Eh |
| One Electron Energy | -9867.21399921 | Eh |
| Two Electron Energy | 4425.07217464 | Eh |
| Potential Energy | -3176.66954192 | Eh |
| Kinetic Energy | 1545.90136866 | Eh |
| Virial Ratio | 2.05489794 | |
| MP2 Energy | -1633.38169563 | Eh |
| Dispersion correction | -0.063272744 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.04253 | 36.68661 | -1.35592 |
| y | -147.39145 | 144.82073 | -2.57072 |
| z | 28.54799 | -27.96951 | 0.57848 |
| μ [Debye] | 7.53238 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.76817326 | Eh |
| CPCM Dielectric | -0.01278874 | Eh |
| Nuclear Repulsion | 3811.3736513 | Eh |
| MP2 Energy | -1633.38169563 | Eh |
| Dispersion correction | -0.063272744 | Eh |
Report data
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