GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-10-ts-c3-c4 3d-cyjohnphos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1356 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H41O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.019523 |
| Pd1 | P24 | 2.248362 |
| Pd1 | C7 | 2.205057 |
| Pd1 | O4 | 2.121445 |
| Pd1 | H6 | 1.910722 |
| O2 | H3 | 0.980007 |
| O4 | H5 | 0.979062 |
| H6 | C7 | 1.300248 |
| C7 | C9 | 1.435195 |
| C7 | C8 | 1.399006 |
| C8 | H19 | 1.100329 |
| C8 | C12 | 1.423672 |
| C9 | H17 | 1.101398 |
| C9 | C10 | 1.384895 |
| C10 | C11 | 1.429349 |
| C10 | H18 | 1.101792 |
| C11 | C16 | 1.424484 |
| C11 | C12 | 1.443778 |
| C12 | C13 | 1.427029 |
| C13 | C14 | 1.387128 |
| C13 | H22 | 1.101227 |
| C14 | C15 | 1.421755 |
| C14 | H23 | 1.100550 |
| C15 | C16 | 1.388442 |
| C15 | H20 | 1.100674 |
| C16 | H21 | 1.101360 |
| P24 | C25 | 1.848622 |
| P24 | C63 | 1.869127 |
| P24 | C46 | 1.878531 |
| C25 | C44 | 1.409126 |
| C25 | C26 | 1.421519 |
| C26 | C27 | 1.495026 |
| C26 | C38 | 1.410510 |
| C27 | C36 | 1.414064 |
| C27 | C28 | 1.409234 |
| C28 | C29 | 1.405203 |
| C28 | H35 | 1.101146 |
| C29 | H30 | 1.100860 |
| C29 | C31 | 1.404450 |
| C31 | H32 | 1.100665 |
| C31 | C33 | 1.405040 |
| C33 | C36 | 1.403850 |
| C33 | H34 | 1.101019 |
| C36 | H37 | 1.101246 |
| C38 | H39 | 1.100708 |
| C38 | C40 | 1.401048 |
| C40 | C42 | 1.400620 |
| C40 | H41 | 1.100460 |
| C42 | C44 | 1.401720 |
| C42 | H43 | 1.100404 |
| C44 | H45 | 1.097117 |
| C46 | C60 | 1.539103 |
| C46 | C47 | 1.540451 |
| C46 | H59 | 1.113218 |
| C47 | C48 | 1.536057 |
| C47 | H58 | 1.110863 |
| C47 | H57 | 1.108002 |
| C48 | H49 | 1.110429 |
| C48 | H50 | 1.113778 |
| C48 | C51 | 1.533360 |
| C51 | H52 | 1.110305 |
| C51 | H53 | 1.113875 |
| C51 | C54 | 1.532462 |
| C54 | H56 | 1.109807 |
| C54 | H55 | 1.111036 |
| C54 | C60 | 1.535203 |
| C60 | H61 | 1.111318 |
| C60 | H62 | 1.106185 |
| C63 | C77 | 1.540183 |
| C63 | H76 | 1.114552 |
| C63 | C64 | 1.543814 |
| C64 | H74 | 1.110872 |
| C64 | C65 | 1.534161 |
| C64 | H75 | 1.111162 |
| C65 | H66 | 1.110166 |
| C65 | C68 | 1.533779 |
| C65 | H67 | 1.113187 |
| C68 | H69 | 1.110243 |
| C68 | H70 | 1.113635 |
| C68 | C71 | 1.533545 |
| C71 | H72 | 1.113541 |
| C71 | H73 | 1.110360 |
| C71 | C77 | 1.536677 |
| C77 | H79 | 1.108120 |
| C77 | H78 | 1.110782 |
Solvation input
| CPCM Dielectric | -0.01698833Eh |
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 | -1934.72366526 | Eh |
| Nuclear Repulsion | 5183.60017853 | Eh |
| Electronic Energy | -7118.32384379 | Eh |
| One Electron Energy | -13016.22271189 | Eh |
| Two Electron Energy | 5897.89886810 | Eh |
| Potential Energy | -3783.26145819 | Eh |
| Kinetic Energy | 1848.53779292 | Eh |
| Virial Ratio | 2.04662381 | |
| MP2 Energy | -1937.8588685 | Eh |
| Dispersion correction | -0.077974153 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.14234 | -13.70966 | 0.43268 |
| y | 130.80193 | -128.58995 | 2.21198 |
| z | -91.40791 | 89.51831 | -1.88960 |
| μ [Debye] | 7.47594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1934.72366526 | Eh |
| CPCM Dielectric | -0.01698833 | Eh |
| Nuclear Repulsion | 5183.60017853 | Eh |
| MP2 Energy | -1937.8588685 | Eh |
| Dispersion correction | -0.077974153 | Eh |
Report data
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