GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-56-oh-ref/3m-cyjohnphos-56-oh-ref-orcasp 3m-cyjohnphos-56-oh-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4218 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H34O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.040694 |
| Pd1 | O4 | 2.031329 |
| Pd1 | P8 | 2.223400 |
| Pd1 | O2 | 2.059387 |
| O2 | H3 | 0.984483 |
| O4 | H5 | 0.981833 |
| O6 | H7 | 0.978380 |
| P8 | C26 | 1.876771 |
| P8 | C9 | 1.872242 |
| P8 | C43 | 1.868150 |
| C9 | C10 | 1.532816 |
| C9 | C23 | 1.538522 |
| C9 | H22 | 1.114248 |
| C10 | H20 | 1.110818 |
| C10 | H21 | 1.113689 |
| C10 | C11 | 1.537871 |
| C11 | H13 | 1.113604 |
| C11 | H12 | 1.112337 |
| C11 | C14 | 1.534676 |
| C14 | C17 | 1.534396 |
| C14 | H15 | 1.112318 |
| C14 | H16 | 1.114574 |
| C17 | C23 | 1.533108 |
| C17 | H18 | 1.112873 |
| C17 | H19 | 1.111618 |
| C23 | H24 | 1.113380 |
| C23 | H25 | 1.108896 |
| C26 | C27 | 1.542182 |
| C26 | H39 | 1.115531 |
| C26 | C40 | 1.540902 |
| C27 | C29 | 1.533865 |
| C27 | H38 | 1.113591 |
| C27 | H28 | 1.110460 |
| C29 | C32 | 1.533372 |
| C29 | H31 | 1.111517 |
| C29 | H30 | 1.115476 |
| C32 | H33 | 1.112289 |
| C32 | C35 | 1.533709 |
| C32 | H34 | 1.112579 |
| C35 | H37 | 1.111509 |
| C35 | C40 | 1.533623 |
| C35 | H36 | 1.116499 |
| C40 | H42 | 1.118842 |
| C40 | H41 | 1.110117 |
| C43 | C52 | 1.427142 |
| C43 | C44 | 1.413408 |
| C44 | C46 | 1.401544 |
| C44 | H45 | 1.099322 |
| C46 | H47 | 1.101424 |
| C46 | C48 | 1.401451 |
| C48 | C49 | 1.399491 |
| C48 | H51 | 1.101547 |
| C49 | C52 | 1.415940 |
| C49 | H50 | 1.101022 |
| C52 | C53 | 1.492698 |
| C53 | C54 | 1.412502 |
| C53 | C62 | 1.413529 |
| C54 | C56 | 1.402403 |
| C54 | H55 | 1.101967 |
| C56 | H57 | 1.101461 |
| C56 | C58 | 1.406271 |
| C58 | H61 | 1.101960 |
| C58 | C59 | 1.400790 |
| C59 | C62 | 1.406939 |
| C59 | H60 | 1.101826 |
| C62 | H63 | 1.109613 |
Solvation input
| CPCM Dielectric | -0.04818500Eh |
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 | -1625.82134082 | Eh |
| Nuclear Repulsion | 3566.58878087 | Eh |
| Electronic Energy | -5192.41012169 | Eh |
| One Electron Energy | -9404.69552499 | Eh |
| Two Electron Energy | 4212.28540330 | Eh |
| Potential Energy | -3166.91197660 | Eh |
| Kinetic Energy | 1541.09063578 | Eh |
| Virial Ratio | 2.05498100 | |
| MP2 Energy | -1628.35957712 | Eh |
| Dispersion correction | -0.057522751 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -83.17772 | 80.23318 | -2.94454 |
| y | 103.04328 | -99.57365 | 3.46963 |
| z | 46.49577 | -45.21057 | 1.28520 |
| μ [Debye] | 12.01934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1625.82134082 | Eh |
| CPCM Dielectric | -0.048185 | Eh |
| Nuclear Repulsion | 3566.58878087 | Eh |
| MP2 Energy | -1628.35957712 | Eh |
| Dispersion correction | -0.057522751 | Eh |
Report data
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