GENERAL INFO
| Title: | /3b-potol3/3b-potol3-10-ts-c3-c4/3b-potol3-10-ts-c3-c4-orcasp 3b-potol3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5066 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.007498 |
| Pd1 | P24 | 2.265286 |
| Pd1 | C7 | 2.228752 |
| Pd1 | H6 | 1.928693 |
| Pd1 | O4 | 2.117368 |
| O2 | H3 | 0.979771 |
| O4 | H5 | 0.979708 |
| H6 | C7 | 1.316082 |
| C7 | C8 | 1.399021 |
| C7 | C9 | 1.433612 |
| C8 | H19 | 1.102952 |
| C8 | C12 | 1.423739 |
| C9 | H17 | 1.099734 |
| C9 | C10 | 1.383313 |
| C10 | C11 | 1.426894 |
| C10 | H18 | 1.101368 |
| C11 | C16 | 1.424306 |
| C11 | C12 | 1.442999 |
| C12 | C13 | 1.426760 |
| C13 | H22 | 1.101588 |
| C13 | C14 | 1.387101 |
| C14 | H23 | 1.100530 |
| C14 | C15 | 1.422243 |
| C15 | H20 | 1.100739 |
| C15 | C16 | 1.387775 |
| C16 | H21 | 1.101196 |
| P24 | C25 | 1.849396 |
| P24 | C39 | 1.843212 |
| P24 | C53 | 1.848880 |
| C25 | C26 | 1.424656 |
| C25 | C37 | 1.410544 |
| C26 | C31 | 1.409873 |
| C26 | C27 | 1.503142 |
| C27 | H30 | 1.114725 |
| C27 | H29 | 1.106588 |
| C27 | H28 | 1.107967 |
| C31 | C33 | 1.400956 |
| C31 | H32 | 1.101384 |
| C33 | C35 | 1.400745 |
| C33 | H34 | 1.100611 |
| C35 | C37 | 1.400922 |
| C35 | H36 | 1.100263 |
| C37 | H38 | 1.098751 |
| C39 | C40 | 1.409374 |
| C39 | C48 | 1.423360 |
| C40 | H41 | 1.099889 |
| C40 | C42 | 1.401132 |
| C42 | C44 | 1.402022 |
| C42 | H43 | 1.100449 |
| C44 | C45 | 1.400840 |
| C44 | H47 | 1.100483 |
| C45 | H46 | 1.101359 |
| C45 | C48 | 1.409546 |
| C48 | C49 | 1.506337 |
| C49 | H52 | 1.106075 |
| C49 | H51 | 1.110352 |
| C49 | H50 | 1.107524 |
| C53 | C62 | 1.425388 |
| C53 | C54 | 1.411950 |
| C54 | H55 | 1.103738 |
| C54 | C56 | 1.400921 |
| C56 | C58 | 1.401556 |
| C56 | H57 | 1.100461 |
| C58 | C59 | 1.401170 |
| C58 | H61 | 1.100944 |
| C59 | H60 | 1.101718 |
| C59 | C62 | 1.411673 |
| C62 | C63 | 1.509597 |
| C63 | H65 | 1.109621 |
| C63 | H64 | 1.106071 |
| C63 | H66 | 1.107275 |
Solvation input
| CPCM Dielectric | -0.01838012Eh |
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 | -1814.80693479 | Eh |
| Nuclear Repulsion | 4372.93736627 | Eh |
| Electronic Energy | -6187.74430106 | Eh |
| One Electron Energy | -11236.84541190 | Eh |
| Two Electron Energy | 5049.10111083 | Eh |
| Potential Energy | -3543.96571372 | Eh |
| Kinetic Energy | 1729.15877894 | Eh |
| Virial Ratio | 2.04953169 | |
| MP2 Energy | -1817.66765981 | Eh |
| Dispersion correction | -0.069589695 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.43808 | -2.86274 | -0.42465 |
| y | -138.85546 | 136.28808 | -2.56737 |
| z | 53.65545 | -52.37867 | 1.27678 |
| μ [Debye] | 7.36766 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1814.80693479 | Eh |
| CPCM Dielectric | -0.01838012 | Eh |
| Nuclear Repulsion | 4372.93736627 | Eh |
| MP2 Energy | -1817.66765981 | Eh |
| Dispersion correction | -0.069589695 | Eh |
Report data
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