GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-20-ts-t3-t4 3d-cyjohnphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1336 |
| 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 | H5 | 1.939321 |
| Pd1 | O4 | 2.122810 |
| Pd1 | C7 | 2.207469 |
| Pd1 | O2 | 1.999281 |
| Pd1 | P24 | 2.295206 |
| O2 | H3 | 0.977955 |
| O4 | H5 | 1.302964 |
| O4 | H6 | 0.982729 |
| H5 | C7 | 1.371217 |
| C7 | C8 | 1.400764 |
| C7 | C9 | 1.433337 |
| C8 | C12 | 1.424829 |
| C8 | H19 | 1.103289 |
| C9 | H17 | 1.099840 |
| C9 | C10 | 1.385164 |
| C10 | H18 | 1.102026 |
| C10 | C11 | 1.428211 |
| C11 | C12 | 1.444258 |
| C11 | C16 | 1.424942 |
| C12 | C13 | 1.426660 |
| C13 | C14 | 1.386631 |
| C13 | H22 | 1.101446 |
| C14 | H23 | 1.100572 |
| C14 | C15 | 1.421804 |
| C15 | H20 | 1.100750 |
| C15 | C16 | 1.387881 |
| C16 | H21 | 1.101404 |
| P24 | C25 | 1.858106 |
| P24 | C63 | 1.882615 |
| P24 | C46 | 1.871134 |
| C25 | C26 | 1.420921 |
| C25 | C44 | 1.413792 |
| C26 | C38 | 1.415543 |
| C26 | C27 | 1.487544 |
| C27 | C36 | 1.412432 |
| C27 | C28 | 1.412927 |
| C28 | H29 | 1.100960 |
| C28 | C30 | 1.404878 |
| C30 | H31 | 1.100519 |
| C30 | C32 | 1.404691 |
| C32 | H33 | 1.100572 |
| C32 | C34 | 1.403320 |
| C34 | H35 | 1.099994 |
| C34 | C36 | 1.403853 |
| C36 | H37 | 1.098124 |
| C38 | H39 | 1.100545 |
| C38 | C40 | 1.398392 |
| C40 | C42 | 1.403148 |
| C40 | H41 | 1.100500 |
| C42 | H43 | 1.100414 |
| C42 | C44 | 1.399391 |
| C44 | H45 | 1.100952 |
| C46 | C47 | 1.539808 |
| C46 | H59 | 1.115275 |
| C46 | C60 | 1.542976 |
| C47 | H57 | 1.108881 |
| C47 | C48 | 1.535695 |
| C47 | H58 | 1.111436 |
| C48 | C51 | 1.532531 |
| C48 | H50 | 1.114505 |
| C48 | H49 | 1.110429 |
| C51 | H52 | 1.110520 |
| C51 | C54 | 1.532768 |
| C51 | H53 | 1.112329 |
| C54 | H56 | 1.110374 |
| C54 | H55 | 1.114256 |
| C54 | C60 | 1.534013 |
| C60 | H62 | 1.110627 |
| C60 | H61 | 1.111139 |
| C63 | H76 | 1.115689 |
| C63 | C64 | 1.542894 |
| C63 | C77 | 1.543363 |
| C64 | H75 | 1.112580 |
| C64 | H74 | 1.107957 |
| C64 | C65 | 1.535002 |
| C65 | H67 | 1.114215 |
| C65 | C68 | 1.532734 |
| C65 | H66 | 1.110355 |
| C68 | H69 | 1.110428 |
| C68 | H70 | 1.112756 |
| C68 | C71 | 1.532342 |
| C71 | C77 | 1.534469 |
| C71 | H73 | 1.110392 |
| C71 | H72 | 1.113934 |
| C77 | H78 | 1.112762 |
| C77 | H79 | 1.107019 |
Solvation input
| CPCM Dielectric | -0.01504286Eh |
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 | -1934.72646071 | Eh |
| Nuclear Repulsion | 4991.89828402 | Eh |
| Electronic Energy | -6926.62474473 | Eh |
| One Electron Energy | -12633.96842648 | Eh |
| Two Electron Energy | 5707.34368176 | Eh |
| Potential Energy | -3783.24327122 | Eh |
| Kinetic Energy | 1848.51681052 | Eh |
| Virial Ratio | 2.04663720 | |
| MP2 Energy | -1937.85398126 | Eh |
| Dispersion correction | -0.074149703 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.93022 | -41.58629 | 1.34393 |
| y | -41.76420 | 41.84703 | 0.08283 |
| z | 5.75928 | -5.56414 | 0.19514 |
| μ [Debye] | 3.45823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1934.72646071 | Eh |
| CPCM Dielectric | -0.01504286 | Eh |
| Nuclear Repulsion | 4991.89828402 | Eh |
| MP2 Energy | -1937.85398126 | Eh |
| Dispersion correction | -0.074149703 | Eh |
Report data
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