GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-00-lpdoh2/3c-pipr3-00-lpdoh2-orcasp 3c-pipr3-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5032 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H46O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P42 | 2.230080 |
| Pd1 | O4 | 1.985818 |
| Pd1 | O2 | 2.098037 |
| Pd1 | O9 | 2.132488 |
| Pd1 | Pd6 | 2.844750 |
| O2 | H3 | 0.979094 |
| O2 | Pd6 | 2.128061 |
| O4 | H5 | 0.979410 |
| Pd6 | O7 | 2.004210 |
| Pd6 | P11 | 2.228404 |
| Pd6 | O9 | 2.096238 |
| O7 | H8 | 0.979047 |
| O9 | H10 | 0.979708 |
| P11 | C32 | 1.876028 |
| P11 | C12 | 1.875292 |
| P11 | C22 | 1.887984 |
| C12 | C13 | 1.532635 |
| C12 | H21 | 1.110527 |
| C12 | C17 | 1.534642 |
| C13 | H15 | 1.108867 |
| C13 | H14 | 1.108650 |
| C13 | H16 | 1.110151 |
| C17 | H19 | 1.108853 |
| C17 | H18 | 1.110025 |
| C17 | H20 | 1.107628 |
| C22 | C27 | 1.538138 |
| C22 | C23 | 1.534154 |
| C22 | H31 | 1.113906 |
| C23 | H26 | 1.108493 |
| C23 | H24 | 1.107393 |
| C23 | H25 | 1.110114 |
| C27 | H30 | 1.110384 |
| C27 | H29 | 1.106896 |
| C27 | H28 | 1.106066 |
| C32 | C37 | 1.533767 |
| C32 | H41 | 1.113895 |
| C32 | C33 | 1.536294 |
| C33 | H36 | 1.109985 |
| C33 | H35 | 1.106870 |
| C33 | H34 | 1.108803 |
| C37 | H38 | 1.110122 |
| C37 | H39 | 1.107760 |
| C37 | H40 | 1.106768 |
| P42 | C53 | 1.865566 |
| P42 | C63 | 1.874958 |
| P42 | C43 | 1.876103 |
| C43 | H52 | 1.112454 |
| C43 | C44 | 1.535054 |
| C43 | C48 | 1.532685 |
| C44 | H47 | 1.107139 |
| C44 | H45 | 1.110223 |
| C44 | H46 | 1.107689 |
| C48 | H50 | 1.108241 |
| C48 | H49 | 1.108400 |
| C48 | H51 | 1.110164 |
| C53 | H62 | 1.113435 |
| C53 | C58 | 1.533561 |
| C53 | C54 | 1.531963 |
| C54 | H57 | 1.110428 |
| C54 | H56 | 1.107664 |
| C54 | H55 | 1.107473 |
| C58 | H59 | 1.107828 |
| C58 | H61 | 1.109619 |
| C58 | H60 | 1.109517 |
| C63 | H72 | 1.112992 |
| C63 | C68 | 1.534477 |
| C63 | C64 | 1.535368 |
| C64 | H65 | 1.107114 |
| C64 | H67 | 1.108873 |
| C64 | H66 | 1.109574 |
| C68 | H69 | 1.108318 |
| C68 | H71 | 1.110140 |
| C68 | H70 | 1.109472 |
Solvation input
| CPCM Dielectric | -0.01313731Eh |
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 | -1948.54750997 | Eh |
| Nuclear Repulsion | 3937.83511752 | Eh |
| Electronic Energy | -5886.38262749 | Eh |
| One Electron Energy | -10624.89786164 | Eh |
| Two Electron Energy | 4738.51523415 | Eh |
| Potential Energy | -3733.15828453 | Eh |
| Kinetic Energy | 1784.61077456 | Eh |
| Virial Ratio | 2.09186134 | |
| MP2 Energy | -1951.2572596 | Eh |
| Dispersion correction | -0.064781591 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.79100 | -5.36780 | 0.42321 |
| y | 13.43773 | -13.92297 | -0.48524 |
| z | 104.42787 | -103.75383 | 0.67404 |
| μ [Debye] | 2.36931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1948.54750997 | Eh |
| CPCM Dielectric | -0.01313731 | Eh |
| Nuclear Repulsion | 3937.83511752 | Eh |
| MP2 Energy | -1951.2572596 | Eh |
| Dispersion correction | -0.064781591 | Eh |
Report data
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