GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-20-ts-t3-t4/3k-phjohnphos-20-ts-t3-t4-orcasp 3k-phjohnphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4384 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.117759 |
| Pd1 | O2 | 2.003654 |
| Pd1 | C7 | 2.199076 |
| Pd1 | H5 | 1.931887 |
| Pd1 | P24 | 2.281921 |
| O2 | H3 | 0.978208 |
| O4 | H5 | 1.304832 |
| O4 | H6 | 0.983223 |
| H5 | C7 | 1.368739 |
| C7 | C8 | 1.398327 |
| C7 | C9 | 1.435252 |
| C8 | H19 | 1.101207 |
| C8 | C12 | 1.424415 |
| C9 | H17 | 1.101576 |
| C9 | C10 | 1.385379 |
| C10 | C11 | 1.427938 |
| C10 | H18 | 1.101892 |
| C11 | C12 | 1.444564 |
| C11 | C16 | 1.425132 |
| C12 | C13 | 1.426848 |
| C13 | C14 | 1.386485 |
| C13 | H22 | 1.101583 |
| C14 | H23 | 1.100572 |
| C14 | C15 | 1.421940 |
| C15 | H20 | 1.100737 |
| C15 | C16 | 1.387733 |
| C16 | H21 | 1.101367 |
| P24 | C57 | 1.836654 |
| P24 | C25 | 1.842023 |
| P24 | C46 | 1.840394 |
| C25 | C44 | 1.408017 |
| C25 | C26 | 1.421591 |
| C26 | C38 | 1.408654 |
| C26 | C27 | 1.493302 |
| C27 | C36 | 1.412933 |
| C27 | C28 | 1.410423 |
| C28 | C30 | 1.404194 |
| C28 | H29 | 1.098413 |
| C30 | H31 | 1.100693 |
| C30 | C32 | 1.404830 |
| C32 | C34 | 1.405038 |
| C32 | H33 | 1.100591 |
| C34 | H35 | 1.100680 |
| C34 | C36 | 1.402258 |
| C36 | H37 | 1.099838 |
| C38 | C40 | 1.402614 |
| C38 | H39 | 1.100717 |
| C40 | H41 | 1.100585 |
| C40 | C42 | 1.401853 |
| C42 | H43 | 1.100439 |
| C42 | C44 | 1.402486 |
| C44 | H45 | 1.100070 |
| C46 | C55 | 1.409363 |
| C46 | C47 | 1.412790 |
| C47 | H48 | 1.107161 |
| C47 | C49 | 1.401547 |
| C49 | H50 | 1.101031 |
| C49 | C51 | 1.405583 |
| C51 | C53 | 1.403333 |
| C51 | H52 | 1.100965 |
| C53 | C55 | 1.404280 |
| C53 | H54 | 1.100800 |
| C55 | H56 | 1.099849 |
| C57 | C66 | 1.410007 |
| C57 | C58 | 1.411003 |
| C58 | H59 | 1.100985 |
| C58 | C60 | 1.402669 |
| C60 | C62 | 1.405322 |
| C60 | H61 | 1.100785 |
| C62 | H63 | 1.100825 |
| C62 | C64 | 1.403938 |
| C64 | H65 | 1.100788 |
| C64 | C66 | 1.403984 |
| C66 | H67 | 1.101642 |
Solvation input
| CPCM Dielectric | -0.01775882Eh |
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 | -1927.61500024 | Eh |
| Nuclear Repulsion | 4629.68500005 | Eh |
| Electronic Energy | -6557.30000030 | Eh |
| One Electron Energy | -11901.64243729 | Eh |
| Two Electron Energy | 5344.34243699 | Eh |
| Potential Energy | -3769.06662018 | Eh |
| Kinetic Energy | 1841.45161994 | Eh |
| Virial Ratio | 2.04679101 | |
| MP2 Energy | -1930.64212953 | Eh |
| Dispersion correction | -0.068973656 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.86078 | -37.80035 | 1.06043 |
| y | -24.67044 | 23.84694 | -0.82350 |
| z | -18.34680 | 18.53360 | 0.18680 |
| μ [Debye] | 3.44558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.61500024 | Eh |
| CPCM Dielectric | -0.01775882 | Eh |
| Nuclear Repulsion | 4629.68500005 | Eh |
| MP2 Energy | -1930.64212953 | Eh |
| Dispersion correction | -0.068973656 | Eh |
Report data
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