GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-42-p1/3c-pipr3-42-p1-orcasp 3c-pipr3-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4974 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H50OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P52 | 2.292087 |
| Pd1 | C4 | 2.023348 |
| Pd1 | O2 | 2.051093 |
| Pd1 | P21 | 2.468563 |
| O2 | H3 | 0.975889 |
| C4 | C5 | 1.394056 |
| C4 | C6 | 1.432319 |
| C5 | C9 | 1.429135 |
| C5 | H16 | 1.100665 |
| C6 | H14 | 1.101283 |
| C6 | C7 | 1.387854 |
| C7 | C8 | 1.425654 |
| C7 | H15 | 1.102359 |
| C8 | C13 | 1.425467 |
| C8 | C9 | 1.442672 |
| C9 | C10 | 1.426763 |
| C10 | C11 | 1.387421 |
| C10 | H19 | 1.101832 |
| C11 | C12 | 1.421725 |
| C11 | H20 | 1.100948 |
| C12 | H17 | 1.100711 |
| C12 | C13 | 1.387642 |
| C13 | H18 | 1.101773 |
| P21 | C32 | 1.893071 |
| P21 | C22 | 1.893566 |
| P21 | C42 | 1.890570 |
| C22 | C23 | 1.535514 |
| C22 | H31 | 1.110903 |
| C22 | C27 | 1.531087 |
| C23 | H26 | 1.109183 |
| C23 | H24 | 1.109937 |
| C23 | H25 | 1.110296 |
| C27 | H30 | 1.106162 |
| C27 | H28 | 1.109723 |
| C27 | H29 | 1.110566 |
| C32 | H41 | 1.111726 |
| C32 | C37 | 1.531727 |
| C32 | C33 | 1.531378 |
| C33 | H36 | 1.106442 |
| C33 | H35 | 1.107064 |
| C33 | H34 | 1.110477 |
| C37 | H39 | 1.110572 |
| C37 | H40 | 1.105762 |
| C37 | H38 | 1.106322 |
| C42 | H51 | 1.111799 |
| C42 | C47 | 1.536085 |
| C42 | C43 | 1.530691 |
| C43 | H44 | 1.106292 |
| C43 | H45 | 1.110646 |
| C43 | H46 | 1.109728 |
| C47 | H50 | 1.110339 |
| C47 | H48 | 1.109140 |
| C47 | H49 | 1.109665 |
| P52 | C63 | 1.890811 |
| P52 | C53 | 1.885163 |
| P52 | C73 | 1.883849 |
| C53 | C54 | 1.533029 |
| C53 | H62 | 1.110835 |
| C53 | C58 | 1.528993 |
| C54 | H57 | 1.107367 |
| C54 | H55 | 1.109895 |
| C54 | H56 | 1.108879 |
| C58 | H61 | 1.107440 |
| C58 | H60 | 1.106984 |
| C58 | H59 | 1.110029 |
| C63 | H64 | 1.110177 |
| C63 | C69 | 1.534120 |
| C63 | C65 | 1.533384 |
| C65 | H67 | 1.110450 |
| C65 | H66 | 1.106904 |
| C65 | H68 | 1.107534 |
| C69 | H71 | 1.106071 |
| C69 | H72 | 1.109133 |
| C69 | H70 | 1.108896 |
| C73 | H74 | 1.112934 |
| C73 | C75 | 1.534289 |
| C73 | C79 | 1.532093 |
| C75 | H77 | 1.107103 |
| C75 | H76 | 1.110088 |
| C75 | H78 | 1.105584 |
| C79 | H80 | 1.110581 |
| C79 | H81 | 1.107759 |
| C79 | H82 | 1.108168 |
Solvation input
| CPCM Dielectric | -0.01466669Eh |
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 | -1978.11842020 | Eh |
| Nuclear Repulsion | 4496.81166476 | Eh |
| Electronic Energy | -6474.93008495 | Eh |
| One Electron Energy | -11714.05780920 | Eh |
| Two Electron Energy | 5239.12772424 | Eh |
| Potential Energy | -3870.71858781 | Eh |
| Kinetic Energy | 1892.60016761 | Eh |
| Virial Ratio | 2.04518559 | |
| MP2 Energy | -1980.90231941 | Eh |
| Dispersion correction | -0.075173934 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.90561 | 18.05238 | -1.85323 |
| y | -47.34205 | 44.80976 | -2.53229 |
| z | 10.51392 | -10.19220 | 0.32173 |
| μ [Debye] | 8.01793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1978.1184202 | Eh |
| CPCM Dielectric | -0.01466669 | Eh |
| Nuclear Repulsion | 4496.81166476 | Eh |
| MP2 Energy | -1980.90231941 | Eh |
| Dispersion correction | -0.075173934 | Eh |
Report data
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