GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-00-lpdoh2 9e-pcbu3-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/473 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H46O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.984559 |
| Pd1 | P6 | 2.233336 |
| Pd1 | O2 | 2.116784 |
| Pd1 | O10 | 2.143284 |
| Pd1 | Pd7 | 2.838567 |
| O2 | H3 | 0.977835 |
| O2 | Pd7 | 2.138593 |
| O4 | H5 | 0.979547 |
| P6 | C23 | 1.843091 |
| P6 | C12 | 1.840212 |
| P6 | C34 | 1.848572 |
| Pd7 | P45 | 2.233349 |
| Pd7 | O8 | 1.984375 |
| Pd7 | O10 | 2.117305 |
| O8 | H9 | 0.979667 |
| O10 | H11 | 0.977688 |
| C12 | H13 | 1.107528 |
| C12 | C14 | 1.558877 |
| C12 | C20 | 1.555848 |
| C14 | C17 | 1.552144 |
| C14 | H15 | 1.108236 |
| C14 | H16 | 1.110290 |
| C17 | H19 | 1.107851 |
| C17 | C20 | 1.552363 |
| C17 | H18 | 1.108626 |
| C20 | H22 | 1.106418 |
| C20 | H21 | 1.107056 |
| C23 | C25 | 1.556273 |
| C23 | H24 | 1.110932 |
| C23 | C31 | 1.556208 |
| C25 | H27 | 1.110443 |
| C25 | H26 | 1.107843 |
| C25 | C28 | 1.551347 |
| C28 | C31 | 1.550869 |
| C28 | H29 | 1.108389 |
| C28 | H30 | 1.108741 |
| C31 | H33 | 1.107726 |
| C31 | H32 | 1.108157 |
| C34 | H35 | 1.111082 |
| C34 | C36 | 1.558831 |
| C34 | C42 | 1.555732 |
| C36 | H37 | 1.108327 |
| C36 | C39 | 1.552860 |
| C36 | H38 | 1.107192 |
| C39 | H40 | 1.108013 |
| C39 | H41 | 1.108756 |
| C39 | C42 | 1.548769 |
| C42 | H43 | 1.109422 |
| C42 | H44 | 1.108301 |
| P45 | C77 | 1.846836 |
| P45 | C57 | 1.841627 |
| P45 | C46 | 1.847921 |
| C46 | H47 | 1.110916 |
| C46 | C48 | 1.557974 |
| C46 | C54 | 1.557507 |
| C48 | H52 | 1.108152 |
| C48 | C49 | 1.552675 |
| C48 | H53 | 1.106498 |
| C49 | H51 | 1.108334 |
| C49 | H50 | 1.108801 |
| C49 | C54 | 1.552425 |
| C54 | H55 | 1.109517 |
| C54 | H56 | 1.108078 |
| C57 | C59 | 1.555754 |
| C57 | C65 | 1.559438 |
| C57 | H58 | 1.107857 |
| C59 | H64 | 1.106120 |
| C59 | H63 | 1.106311 |
| C59 | C60 | 1.552010 |
| C60 | C65 | 1.551895 |
| C60 | H62 | 1.107904 |
| C60 | H61 | 1.108901 |
| C65 | H67 | 1.108196 |
| C65 | H66 | 1.110330 |
| C68 | C77 | 1.556614 |
| C68 | H75 | 1.108042 |
| C68 | H76 | 1.110359 |
| C68 | C69 | 1.549608 |
| C69 | C70 | 1.550153 |
| C69 | H74 | 1.108902 |
| C69 | H73 | 1.108517 |
| C70 | C77 | 1.557977 |
| C70 | H71 | 1.108320 |
| C70 | H72 | 1.107713 |
| C77 | H78 | 1.110951 |
Solvation input
| CPCM Dielectric | -0.01204617Eh |
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 | -2176.33805208 | Eh |
| Nuclear Repulsion | 4955.75391245 | Eh |
| Electronic Energy | -7132.09196452 | Eh |
| One Electron Energy | -12965.17380739 | Eh |
| Two Electron Energy | 5833.08184287 | Eh |
| Potential Energy | -4187.94013135 | Eh |
| Kinetic Energy | 2011.60207927 | Eh |
| Virial Ratio | 2.08189292 | |
| MP2 Energy | -2179.43877327 | Eh |
| Dispersion correction | -0.072146595 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.83145 | 29.83888 | 0.00743 |
| y | 19.76338 | -19.76699 | -0.00361 |
| z | -102.67740 | 102.73004 | 0.05263 |
| μ [Debye] | 0.13542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2176.33805208 | Eh |
| CPCM Dielectric | -0.01204617 | Eh |
| Nuclear Repulsion | 4955.75391245 | Eh |
| MP2 Energy | -2179.43877327 | Eh |
| Dispersion correction | -0.072146595 | Eh |
Report data
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