GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-03-c1 9b-cptjohnphos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/630 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.109476 |
| Pd1 | O2 | 2.007811 |
| Pd1 | C9 | 2.284013 |
| Pd1 | C10 | 2.368503 |
| Pd1 | P28 | 2.268289 |
| O2 | H3 | 0.980347 |
| O4 | H6 | 0.980571 |
| O4 | B7 | 1.589557 |
| O5 | H27 | 0.972773 |
| O5 | B7 | 1.440513 |
| B7 | O8 | 1.437037 |
| B7 | C9 | 1.653777 |
| O8 | H26 | 0.971337 |
| C9 | C11 | 1.443006 |
| C9 | C10 | 1.420914 |
| C10 | C14 | 1.444361 |
| C10 | H21 | 1.103168 |
| C11 | H19 | 1.101068 |
| C11 | C12 | 1.377904 |
| C12 | H20 | 1.102408 |
| C12 | C13 | 1.437879 |
| C13 | C18 | 1.421534 |
| C13 | C14 | 1.438110 |
| C14 | C15 | 1.420106 |
| C15 | H24 | 1.101013 |
| C15 | C16 | 1.392721 |
| C16 | H25 | 1.100400 |
| C16 | C17 | 1.416235 |
| C17 | C18 | 1.392075 |
| C17 | H22 | 1.100516 |
| C18 | H23 | 1.101524 |
| P28 | C64 | 1.865425 |
| P28 | C29 | 1.854505 |
| P28 | C50 | 1.866761 |
| C29 | C30 | 1.424626 |
| C29 | C48 | 1.413891 |
| C30 | C31 | 1.414698 |
| C30 | C37 | 1.489192 |
| C31 | C33 | 1.398770 |
| C31 | H32 | 1.100366 |
| C33 | C35 | 1.400625 |
| C33 | H34 | 1.100414 |
| C35 | H36 | 1.100276 |
| C35 | C48 | 1.400381 |
| C37 | C46 | 1.414640 |
| C37 | C38 | 1.410364 |
| C38 | H39 | 1.097445 |
| C38 | C40 | 1.404035 |
| C40 | C42 | 1.401495 |
| C40 | H41 | 1.100269 |
| C42 | C44 | 1.403975 |
| C42 | H43 | 1.099970 |
| C44 | H45 | 1.100461 |
| C44 | C46 | 1.402488 |
| C46 | H47 | 1.100839 |
| C48 | H49 | 1.098391 |
| C50 | C52 | 1.547594 |
| C50 | C61 | 1.541579 |
| C50 | H51 | 1.108840 |
| C52 | H53 | 1.105165 |
| C52 | C54 | 1.555233 |
| C52 | H60 | 1.108843 |
| C54 | H59 | 1.108811 |
| C54 | H55 | 1.107728 |
| C54 | C56 | 1.544418 |
| C56 | H57 | 1.110457 |
| C56 | C61 | 1.535929 |
| C56 | H58 | 1.108404 |
| C61 | H63 | 1.111720 |
| C61 | H62 | 1.107407 |
| C64 | H65 | 1.107558 |
| C64 | C66 | 1.558117 |
| C64 | C75 | 1.556863 |
| C66 | H67 | 1.108070 |
| C66 | H74 | 1.108140 |
| C66 | C68 | 1.541821 |
| C68 | H73 | 1.108332 |
| C68 | H69 | 1.112753 |
| C68 | C70 | 1.534114 |
| C70 | H71 | 1.108939 |
| C70 | H72 | 1.111159 |
| C70 | C75 | 1.535297 |
| C75 | H77 | 1.107656 |
| C75 | H76 | 1.111028 |
Solvation input
| CPCM Dielectric | -0.01934782Eh |
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 | -2032.03092777 | Eh |
| Nuclear Repulsion | 5497.52894421 | Eh |
| Electronic Energy | -7529.55987199 | Eh |
| One Electron Energy | -13780.69593026 | Eh |
| Two Electron Energy | 6251.13605827 | Eh |
| Potential Energy | -3977.78675787 | Eh |
| Kinetic Energy | 1945.75583010 | Eh |
| Virial Ratio | 2.04434015 | |
| MP2 Energy | -2035.25925056 | Eh |
| Dispersion correction | -0.079618762 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.06505 | -68.14667 | 2.91839 |
| y | -33.25138 | 31.52173 | -1.72965 |
| z | -74.91682 | 73.39712 | -1.51970 |
| μ [Debye] | 9.44857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.03092777 | Eh |
| CPCM Dielectric | -0.01934782 | Eh |
| Nuclear Repulsion | 5497.52894421 | Eh |
| MP2 Energy | -2035.25925056 | Eh |
| Dispersion correction | -0.079618762 | Eh |
Report data
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