GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome02-ts-rxt-c1/3t-tbujohnphos-6ome02-ts-rxt-c1-orcasp 3t_tbujohnphos_6ome02_ts_rxt_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5302 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.010737 |
| Pd1 | O2 | 2.112300 |
| Pd1 | P27 | 2.253257 |
| O2 | H4 | 0.979123 |
| O2 | B5 | 1.573784 |
| O3 | H26 | 0.971719 |
| O3 | B5 | 1.441009 |
| B5 | C9 | 1.638232 |
| B5 | O6 | 1.463729 |
| O6 | H25 | 0.974097 |
| O7 | H8 | 0.979808 |
| C9 | C11 | 1.434004 |
| C9 | C10 | 1.404833 |
| C10 | C14 | 1.425811 |
| C10 | H21 | 1.102766 |
| C11 | C12 | 1.384188 |
| C11 | H19 | 1.101151 |
| C12 | C13 | 1.429455 |
| C12 | H20 | 1.102370 |
| C13 | C14 | 1.440868 |
| C13 | C18 | 1.424920 |
| C14 | C15 | 1.427804 |
| C15 | H23 | 1.101256 |
| C15 | C16 | 1.381593 |
| C16 | C17 | 1.428321 |
| C16 | H24 | 1.099612 |
| C17 | O75 | 1.361980 |
| C17 | C18 | 1.395176 |
| C18 | H22 | 1.098714 |
| P27 | C28 | 1.857701 |
| P27 | C62 | 1.914693 |
| P27 | C49 | 1.925735 |
| C28 | C29 | 1.423492 |
| C28 | C47 | 1.416263 |
| C29 | C41 | 1.416069 |
| C29 | C30 | 1.492872 |
| C30 | C31 | 1.413585 |
| C30 | C39 | 1.408560 |
| C31 | H38 | 1.100125 |
| C31 | C32 | 1.402096 |
| C32 | C34 | 1.406897 |
| C32 | H33 | 1.100681 |
| C34 | C36 | 1.402378 |
| C34 | H35 | 1.100761 |
| C36 | H37 | 1.098242 |
| C36 | C39 | 1.405395 |
| C39 | H40 | 1.097990 |
| C41 | C43 | 1.397881 |
| C41 | H42 | 1.100378 |
| C43 | H44 | 1.100450 |
| C43 | C45 | 1.401049 |
| C45 | H46 | 1.100286 |
| C45 | C47 | 1.398929 |
| C47 | H48 | 1.096051 |
| C49 | C58 | 1.541404 |
| C49 | C54 | 1.542488 |
| C49 | C50 | 1.537545 |
| C50 | H53 | 1.106626 |
| C50 | H51 | 1.106432 |
| C50 | H52 | 1.110775 |
| C54 | H57 | 1.106370 |
| C54 | H55 | 1.105795 |
| C54 | H56 | 1.110810 |
| C58 | H59 | 1.110805 |
| C58 | H61 | 1.107791 |
| C58 | H60 | 1.107090 |
| C62 | C67 | 1.542639 |
| C62 | C71 | 1.536806 |
| C62 | C63 | 1.535620 |
| C63 | H66 | 1.105960 |
| C63 | H64 | 1.106544 |
| C63 | H65 | 1.111034 |
| C67 | H69 | 1.110833 |
| C67 | H70 | 1.111020 |
| C67 | H68 | 1.109388 |
| C71 | H74 | 1.104789 |
| C71 | H73 | 1.106656 |
| C71 | H72 | 1.109535 |
| O75 | C76 | 1.413749 |
| C76 | H77 | 1.113441 |
| C76 | H78 | 1.113683 |
| C76 | H79 | 1.105849 |
Solvation input
| CPCM Dielectric | -0.01932541Eh |
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 | -2070.24363988 | Eh |
| Nuclear Repulsion | 5435.08670001 | Eh |
| Electronic Energy | -7505.33033988 | Eh |
| One Electron Energy | -13709.83316622 | Eh |
| Two Electron Energy | 6204.50282633 | Eh |
| Potential Energy | -4054.18579801 | Eh |
| Kinetic Energy | 1983.94215813 | Eh |
| Virial Ratio | 2.04350000 | |
| MP2 Energy | -2073.51983548 | Eh |
| Dispersion correction | -0.079496425 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.58293 | -28.23533 | 2.34759 |
| y | 1.69744 | -0.08812 | 1.60932 |
| z | -95.18960 | 93.52734 | -1.66226 |
| μ [Debye] | 8.37799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2070.24363988 | Eh |
| CPCM Dielectric | -0.01932541 | Eh |
| Nuclear Repulsion | 5435.08670001 | Eh |
| MP2 Energy | -2073.51983548 | Eh |
| Dispersion correction | -0.079496425 | Eh |
Report data
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