GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome21-t4/3t-tbujohnphos-6ome21-t4-orcasp 3t_tbujohnphos_6ome21_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5264 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.031783 |
| Pd1 | C7 | 2.373704 |
| Pd1 | O2 | 2.015514 |
| Pd1 | P23 | 2.316988 |
| O2 | H3 | 0.977262 |
| O4 | H6 | 0.977707 |
| H5 | C7 | 1.098792 |
| C7 | C9 | 1.432686 |
| C7 | C8 | 1.410686 |
| C8 | H19 | 1.100367 |
| C8 | C12 | 1.434526 |
| C9 | H17 | 1.100163 |
| C9 | C10 | 1.381897 |
| C10 | H18 | 1.101450 |
| C10 | C11 | 1.436074 |
| C11 | C16 | 1.422995 |
| C11 | C12 | 1.438305 |
| C12 | C13 | 1.422713 |
| C13 | H21 | 1.099194 |
| C13 | C14 | 1.383268 |
| C14 | H22 | 1.099585 |
| C14 | C15 | 1.425770 |
| C15 | O71 | 1.359478 |
| C15 | C16 | 1.396005 |
| C16 | H20 | 1.098351 |
| P23 | C24 | 1.860385 |
| P23 | C58 | 1.941229 |
| P23 | C45 | 1.925461 |
| C24 | C43 | 1.415414 |
| C24 | C25 | 1.427871 |
| C25 | C37 | 1.417708 |
| C25 | C26 | 1.488941 |
| C26 | C27 | 1.414729 |
| C26 | C35 | 1.414026 |
| C27 | H28 | 1.100917 |
| C27 | C29 | 1.402907 |
| C29 | H30 | 1.100433 |
| C29 | C31 | 1.403788 |
| C31 | H32 | 1.100890 |
| C31 | C33 | 1.402190 |
| C33 | H34 | 1.099684 |
| C33 | C35 | 1.405833 |
| C35 | H36 | 1.095149 |
| C37 | C39 | 1.396905 |
| C37 | H38 | 1.100122 |
| C39 | H40 | 1.100508 |
| C39 | C41 | 1.401119 |
| C41 | C43 | 1.398917 |
| C41 | H42 | 1.100310 |
| C43 | H44 | 1.095774 |
| C45 | C50 | 1.537891 |
| C45 | C54 | 1.539697 |
| C45 | C46 | 1.540908 |
| C46 | H47 | 1.109495 |
| C46 | H48 | 1.111086 |
| C46 | H49 | 1.107670 |
| C50 | H52 | 1.106756 |
| C50 | H51 | 1.104120 |
| C50 | H53 | 1.111024 |
| C54 | H56 | 1.107545 |
| C54 | H57 | 1.111049 |
| C54 | H55 | 1.109535 |
| C58 | C67 | 1.539933 |
| C58 | C59 | 1.543335 |
| C58 | C63 | 1.538083 |
| C59 | H60 | 1.107097 |
| C59 | H61 | 1.110960 |
| C59 | H62 | 1.104871 |
| C63 | H66 | 1.106289 |
| C63 | H65 | 1.110909 |
| C63 | H64 | 1.106578 |
| C67 | H69 | 1.111910 |
| C67 | H70 | 1.107063 |
| C67 | H68 | 1.111191 |
| O71 | C72 | 1.414939 |
| C72 | H73 | 1.105627 |
| C72 | H74 | 1.113371 |
| C72 | H75 | 1.113197 |
Solvation input
| CPCM Dielectric | -0.01697662Eh |
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 | -1894.61267820 | Eh |
| Nuclear Repulsion | 4777.36081434 | Eh |
| Electronic Energy | -6671.97349255 | Eh |
| One Electron Energy | -12155.09700963 | Eh |
| Two Electron Energy | 5483.12351709 | Eh |
| Potential Energy | -3703.29850023 | Eh |
| Kinetic Energy | 1808.68582203 | Eh |
| Virial Ratio | 2.04750790 | |
| MP2 Energy | -1897.63986304 | Eh |
| Dispersion correction | -0.074209783 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.59234 | -22.39279 | 0.19955 |
| y | -7.70096 | 7.06711 | -0.63385 |
| z | -43.27559 | 42.90864 | -0.36695 |
| μ [Debye] | 1.92950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.6126782 | Eh |
| CPCM Dielectric | -0.01697662 | Eh |
| Nuclear Repulsion | 4777.36081434 | Eh |
| MP2 Energy | -1897.63986304 | Eh |
| Dispersion correction | -0.074209783 | Eh |
Report data
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