GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-04-ts-c1-c2/3t-tbujohnphos-04-ts-c1-c2-orcasp 3t-tbujohnphos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3852 |
| 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 | O4 | 2.133485 |
| Pd1 | C9 | 2.197644 |
| Pd1 | O2 | 2.019228 |
| Pd1 | P28 | 2.286328 |
| O2 | H3 | 0.979239 |
| O4 | B7 | 1.517541 |
| O4 | H6 | 0.979079 |
| O5 | H26 | 0.973506 |
| O5 | B7 | 1.427890 |
| B7 | O8 | 1.419878 |
| B7 | C9 | 1.848403 |
| O8 | H27 | 0.971489 |
| C9 | C11 | 1.444820 |
| C9 | C10 | 1.398828 |
| C10 | H21 | 1.098580 |
| C10 | C14 | 1.421709 |
| C11 | C12 | 1.383241 |
| C11 | H19 | 1.102824 |
| C12 | H20 | 1.101901 |
| C12 | C13 | 1.430534 |
| C13 | C18 | 1.422947 |
| C13 | C14 | 1.443047 |
| C14 | C15 | 1.426595 |
| C15 | C16 | 1.388308 |
| C15 | H24 | 1.101472 |
| C16 | H25 | 1.100651 |
| C16 | C17 | 1.421389 |
| C17 | H22 | 1.100770 |
| C17 | C18 | 1.389758 |
| C18 | H23 | 1.101408 |
| P28 | C63 | 1.915722 |
| P28 | C50 | 1.931592 |
| P28 | C29 | 1.879454 |
| C29 | C48 | 1.420023 |
| C29 | C30 | 1.425269 |
| C30 | C42 | 1.417246 |
| C30 | C31 | 1.498675 |
| C31 | C40 | 1.410450 |
| C31 | C32 | 1.411409 |
| C32 | H39 | 1.100846 |
| C32 | C33 | 1.402918 |
| C33 | C35 | 1.403563 |
| C33 | H34 | 1.100672 |
| C35 | H36 | 1.100536 |
| C35 | C37 | 1.403442 |
| C37 | H38 | 1.100634 |
| C37 | C40 | 1.403618 |
| C40 | H41 | 1.098489 |
| C42 | H43 | 1.100587 |
| C42 | C44 | 1.398672 |
| C44 | H47 | 1.100607 |
| C44 | C45 | 1.400221 |
| C45 | C48 | 1.398289 |
| C45 | H46 | 1.099991 |
| C48 | H49 | 1.102849 |
| C50 | C59 | 1.536141 |
| C50 | C51 | 1.540926 |
| C50 | C55 | 1.538718 |
| C51 | H53 | 1.110918 |
| C51 | H54 | 1.106855 |
| C51 | H52 | 1.105805 |
| C55 | H56 | 1.107174 |
| C55 | H58 | 1.106458 |
| C55 | H57 | 1.110822 |
| C59 | H60 | 1.105257 |
| C59 | H61 | 1.110841 |
| C59 | H62 | 1.107521 |
| C63 | C72 | 1.545729 |
| C63 | C64 | 1.534086 |
| C63 | C68 | 1.535335 |
| C64 | H67 | 1.110646 |
| C64 | H65 | 1.102613 |
| C64 | H66 | 1.101189 |
| C68 | H70 | 1.110617 |
| C68 | H71 | 1.106189 |
| C68 | H69 | 1.102950 |
| C72 | H74 | 1.110503 |
| C72 | H75 | 1.108936 |
| C72 | H73 | 1.104441 |
Solvation input
| CPCM Dielectric | -0.01587478Eh |
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 | -1956.00337060 | Eh |
| Nuclear Repulsion | 5088.13472670 | Eh |
| Electronic Energy | -7044.13809731 | Eh |
| One Electron Energy | -12860.52221865 | Eh |
| Two Electron Energy | 5816.38412134 | Eh |
| Potential Energy | -3826.02616696 | Eh |
| Kinetic Energy | 1870.02279636 | Eh |
| Virial Ratio | 2.04597836 | |
| MP2 Energy | -1959.10398238 | Eh |
| Dispersion correction | -0.076864600 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.73979 | 43.05884 | -0.68095 |
| y | 62.48323 | -60.57867 | 1.90456 |
| z | -152.37753 | 150.01783 | -2.35970 |
| μ [Debye] | 7.89974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.0033706 | Eh |
| CPCM Dielectric | -0.01587478 | Eh |
| Nuclear Repulsion | 5088.1347267 | Eh |
| MP2 Energy | -1959.10398238 | Eh |
| Dispersion correction | -0.076864600 | Eh |
Report data
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