GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-13-t1/3t-tbujohnphos-13-t1-orcasp 3t-tbujohnphos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3834 |
| 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 | C9 | 2.312202 |
| Pd1 | O2 | 1.986286 |
| Pd1 | O4 | 2.094169 |
| Pd1 | C10 | 2.379957 |
| Pd1 | P28 | 2.336649 |
| O2 | H3 | 0.978897 |
| O4 | B7 | 1.571805 |
| O4 | H6 | 0.981747 |
| O5 | B7 | 1.452974 |
| O5 | H26 | 0.972001 |
| B7 | C9 | 1.648502 |
| B7 | O8 | 1.439862 |
| O8 | H27 | 0.973363 |
| C9 | C11 | 1.442360 |
| C9 | C10 | 1.417456 |
| C10 | C14 | 1.441444 |
| C10 | H21 | 1.102295 |
| C11 | C12 | 1.378611 |
| C11 | H19 | 1.100359 |
| C12 | C13 | 1.436869 |
| C12 | H20 | 1.102137 |
| C13 | C14 | 1.439665 |
| C13 | C18 | 1.423172 |
| C14 | C15 | 1.420545 |
| C15 | H24 | 1.100144 |
| C15 | C16 | 1.390842 |
| C16 | H25 | 1.100600 |
| C16 | C17 | 1.417498 |
| C17 | C18 | 1.390216 |
| C17 | H22 | 1.100542 |
| C18 | H23 | 1.101358 |
| P28 | C29 | 1.860116 |
| P28 | C63 | 1.939984 |
| P28 | C50 | 1.922494 |
| C29 | C38 | 1.427221 |
| C29 | C30 | 1.415785 |
| C30 | C32 | 1.398897 |
| C30 | H31 | 1.096037 |
| C32 | H33 | 1.100272 |
| C32 | C34 | 1.400950 |
| C34 | C36 | 1.397255 |
| C34 | H35 | 1.100432 |
| C36 | H37 | 1.100186 |
| C36 | C38 | 1.417206 |
| C38 | C39 | 1.491053 |
| C39 | C40 | 1.411551 |
| C39 | C48 | 1.415543 |
| C40 | H41 | 1.095322 |
| C40 | C42 | 1.403531 |
| C42 | H43 | 1.099947 |
| C42 | C44 | 1.402615 |
| C44 | C45 | 1.404403 |
| C44 | H47 | 1.100678 |
| C45 | H46 | 1.099909 |
| C45 | C48 | 1.403911 |
| C48 | H49 | 1.101192 |
| C50 | C55 | 1.537799 |
| C50 | C59 | 1.540854 |
| C50 | C51 | 1.540594 |
| C51 | H53 | 1.110804 |
| C51 | H52 | 1.109493 |
| C51 | H54 | 1.107520 |
| C55 | H57 | 1.104296 |
| C55 | H56 | 1.110949 |
| C55 | H58 | 1.106896 |
| C59 | H60 | 1.110971 |
| C59 | H62 | 1.106945 |
| C59 | H61 | 1.108667 |
| C63 | C68 | 1.545475 |
| C63 | C72 | 1.538918 |
| C63 | C64 | 1.540459 |
| C64 | H65 | 1.110814 |
| C64 | H66 | 1.106934 |
| C64 | H67 | 1.106229 |
| C68 | H69 | 1.111194 |
| C68 | H71 | 1.107094 |
| C68 | H70 | 1.106514 |
| C72 | H73 | 1.105887 |
| C72 | H74 | 1.110651 |
| C72 | H75 | 1.106516 |
Solvation input
| CPCM Dielectric | -0.01667029Eh |
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 | -1956.03225979 | Eh |
| Nuclear Repulsion | 5104.84063522 | Eh |
| Electronic Energy | -7060.87289501 | Eh |
| One Electron Energy | -12895.00430326 | Eh |
| Two Electron Energy | 5834.13140825 | Eh |
| Potential Energy | -3826.07138990 | Eh |
| Kinetic Energy | 1870.03913011 | Eh |
| Virial Ratio | 2.04598467 | |
| MP2 Energy | -1959.12971639 | Eh |
| Dispersion correction | -0.076830992 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.05776 | -48.57312 | 1.48464 |
| y | 10.26794 | -10.27513 | -0.00719 |
| z | 13.24093 | -12.39802 | 0.84290 |
| μ [Debye] | 4.33948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.03225979 | Eh |
| CPCM Dielectric | -0.01667029 | Eh |
| Nuclear Repulsion | 5104.84063522 | Eh |
| MP2 Energy | -1959.12971639 | Eh |
| Dispersion correction | -0.076830992 | Eh |
Report data
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