GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-35-ts-ya-c1/3j-iprjohnphos-35-ts-ya-c1-orcasp 3j-iprjohnphos-35-ts-ya-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4448 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.105898 |
| Pd1 | O7 | 2.026682 |
| Pd1 | P28 | 2.243889 |
| O2 | H4 | 0.981034 |
| O2 | B5 | 1.594027 |
| O3 | B5 | 1.462585 |
| O3 | H27 | 0.972974 |
| B5 | C9 | 1.639396 |
| B5 | O6 | 1.436712 |
| O6 | H26 | 0.971101 |
| O7 | H8 | 0.997204 |
| C9 | C11 | 1.435601 |
| C9 | C10 | 1.405259 |
| C10 | H21 | 1.102138 |
| C10 | C14 | 1.428788 |
| C11 | H19 | 1.101064 |
| C11 | C12 | 1.384442 |
| C12 | H20 | 1.102637 |
| C12 | C13 | 1.430979 |
| C13 | C18 | 1.423974 |
| C13 | C14 | 1.442644 |
| C14 | C15 | 1.425539 |
| C15 | H24 | 1.102120 |
| C15 | C16 | 1.388740 |
| C16 | H25 | 1.100713 |
| C16 | C17 | 1.420384 |
| C17 | H22 | 1.100667 |
| C17 | C18 | 1.389842 |
| C18 | H23 | 1.101831 |
| P28 | C29 | 1.880970 |
| P28 | C33 | 1.867536 |
| P28 | C37 | 1.838075 |
| C29 | C31 | 1.532850 |
| C29 | C30 | 1.530759 |
| C29 | H32 | 1.112151 |
| C30 | H63 | 1.109550 |
| C30 | H61 | 1.108530 |
| C30 | H62 | 1.104265 |
| C31 | H59 | 1.106645 |
| C31 | H58 | 1.109086 |
| C31 | H60 | 1.109908 |
| C33 | C35 | 1.535042 |
| C33 | H36 | 1.112746 |
| C33 | C34 | 1.533221 |
| C34 | H64 | 1.110052 |
| C34 | H66 | 1.107164 |
| C34 | H65 | 1.107864 |
| C35 | H69 | 1.109419 |
| C35 | H68 | 1.108872 |
| C35 | H67 | 1.107260 |
| C37 | C38 | 1.411459 |
| C37 | C46 | 1.418238 |
| C38 | C40 | 1.400688 |
| C38 | H39 | 1.099930 |
| C40 | H41 | 1.100307 |
| C40 | C42 | 1.403147 |
| C42 | H43 | 1.100481 |
| C42 | C44 | 1.400470 |
| C44 | H45 | 1.100418 |
| C44 | C46 | 1.413365 |
| C46 | C47 | 1.498156 |
| C47 | C48 | 1.419003 |
| C47 | C54 | 1.427079 |
| C48 | C49 | 1.398554 |
| C48 | H55 | 1.099949 |
| C49 | C51 | 1.407918 |
| C49 | H50 | 1.100474 |
| C51 | C52 | 1.397784 |
| C51 | H56 | 1.099463 |
| C52 | H53 | 1.099919 |
| C52 | C54 | 1.410446 |
| C54 | H57 | 1.098723 |
Solvation input
| CPCM Dielectric | -0.01965387Eh |
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 | -1877.67009270 | Eh |
| Nuclear Repulsion | 4638.59147498 | Eh |
| Electronic Energy | -6516.26156768 | Eh |
| One Electron Energy | -11858.13000966 | Eh |
| Two Electron Energy | 5341.86844198 | Eh |
| Potential Energy | -3669.75725828 | Eh |
| Kinetic Energy | 1792.08716557 | Eh |
| Virial Ratio | 2.04775601 | |
| MP2 Energy | -1880.60368866 | Eh |
| Dispersion correction | -0.071835527 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.91041 | 5.41251 | -2.49791 |
| y | -86.68333 | 83.93846 | -2.74487 |
| z | -9.80847 | 8.35884 | -1.44964 |
| μ [Debye] | 10.12750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.6700927 | Eh |
| CPCM Dielectric | -0.01965387 | Eh |
| Nuclear Repulsion | 4638.59147498 | Eh |
| MP2 Energy | -1880.60368866 | Eh |
| Dispersion correction | -0.071835527 | Eh |
Report data
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