GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-14-ts-t1-t2/3t-tbujohnphos-14-ts-t1-t2-orcasp 3t-tbujohnphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3832 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.989838 |
| Pd1 | O4 | 2.095765 |
| Pd1 | C9 | 2.182007 |
| Pd1 | P28 | 2.335142 |
| O2 | H3 | 0.977729 |
| O4 | H6 | 0.983494 |
| O4 | B7 | 1.487761 |
| O5 | B7 | 1.421342 |
| O5 | H27 | 0.970476 |
| B7 | O8 | 1.427479 |
| B7 | C9 | 1.926868 |
| O8 | H26 | 0.971152 |
| C9 | C11 | 1.439197 |
| C9 | C10 | 1.403798 |
| C10 | H21 | 1.102486 |
| C10 | C14 | 1.424459 |
| C11 | H19 | 1.099328 |
| C11 | C12 | 1.384487 |
| C12 | H20 | 1.102200 |
| C12 | C13 | 1.428761 |
| C13 | C18 | 1.424016 |
| C13 | C14 | 1.444428 |
| C14 | C15 | 1.427173 |
| C15 | C16 | 1.386888 |
| C15 | H24 | 1.101409 |
| C16 | C17 | 1.421659 |
| C16 | H25 | 1.100553 |
| C17 | C18 | 1.388526 |
| C17 | H22 | 1.100751 |
| C18 | H23 | 1.101423 |
| P28 | C50 | 1.938801 |
| P28 | C63 | 1.920426 |
| P28 | C29 | 1.863681 |
| C29 | C48 | 1.415723 |
| C29 | C30 | 1.427063 |
| C30 | C42 | 1.417534 |
| C30 | C31 | 1.490474 |
| C31 | C32 | 1.411867 |
| C31 | C40 | 1.416090 |
| C32 | H39 | 1.095710 |
| C32 | C33 | 1.403362 |
| C33 | H34 | 1.099993 |
| C33 | C35 | 1.402978 |
| C35 | C37 | 1.403598 |
| C35 | H36 | 1.100512 |
| C37 | H38 | 1.099863 |
| C37 | C40 | 1.404558 |
| C40 | H41 | 1.101156 |
| C42 | C44 | 1.397118 |
| C42 | H43 | 1.100176 |
| C44 | H45 | 1.100459 |
| C44 | C46 | 1.400989 |
| C46 | H47 | 1.100330 |
| C46 | C48 | 1.398988 |
| C48 | H49 | 1.095659 |
| C50 | C59 | 1.538303 |
| C50 | C55 | 1.540562 |
| C50 | C51 | 1.546108 |
| C51 | H54 | 1.108123 |
| C51 | H53 | 1.106423 |
| C51 | H52 | 1.111330 |
| C55 | H56 | 1.110667 |
| C55 | H58 | 1.107209 |
| C55 | H57 | 1.107063 |
| C59 | H61 | 1.106328 |
| C59 | H62 | 1.106225 |
| C59 | H60 | 1.110849 |
| C63 | C64 | 1.537098 |
| C63 | C68 | 1.541148 |
| C63 | C72 | 1.540769 |
| C64 | H66 | 1.105306 |
| C64 | H67 | 1.106836 |
| C64 | H65 | 1.111093 |
| C68 | H71 | 1.107910 |
| C68 | H70 | 1.110934 |
| C68 | H69 | 1.109707 |
| C72 | H75 | 1.111100 |
| C72 | H73 | 1.107270 |
| C72 | H74 | 1.108909 |
Solvation input
| CPCM Dielectric | -0.01714564Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1956.01623623 | Eh |
| Nuclear Repulsion | 4993.08046005 | Eh |
| Electronic Energy | -6949.09669627 | Eh |
| One Electron Energy | -12671.35640725 | Eh |
| Two Electron Energy | 5722.25971098 | Eh |
| Potential Energy | -3826.01286280 | Eh |
| Kinetic Energy | 1869.99662658 | Eh |
| Virial Ratio | 2.04599987 | |
| MP2 Energy | -1959.11134779 | Eh |
| Dispersion correction | -0.075098272 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.23714 | -34.23901 | 0.99813 |
| y | -14.08511 | 14.10033 | 0.01522 |
| z | 5.52937 | -5.10617 | 0.42320 |
| μ [Debye] | 2.75593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.01623623 | Eh |
| CPCM Dielectric | -0.01714564 | Eh |
| Nuclear Repulsion | 4993.08046005 | Eh |
| MP2 Energy | -1959.11134779 | Eh |
| Dispersion correction | -0.075098272 | Eh |
Report data
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