GENERAL INFO
| Title: | /3b-potol3/3b-potol3-01-rxt/3b-potol3-01-rxt-orcasp 3b-potol3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5084 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.167648 |
| Pd1 | O8 | 2.123780 |
| Pd1 | P28 | 2.240954 |
| Pd1 | O2 | 1.990038 |
| O2 | H3 | 0.979648 |
| O4 | H6 | 0.978038 |
| O4 | B7 | 1.549066 |
| O5 | H26 | 0.970571 |
| O5 | B7 | 1.430010 |
| B7 | C9 | 1.609519 |
| B7 | O8 | 1.554582 |
| O8 | H27 | 0.977773 |
| C9 | C10 | 1.395388 |
| C9 | C11 | 1.430340 |
| C10 | H21 | 1.102334 |
| C10 | C14 | 1.425504 |
| C11 | H19 | 1.101612 |
| C11 | C12 | 1.386672 |
| C12 | H20 | 1.102208 |
| C12 | C13 | 1.426215 |
| C13 | C14 | 1.443300 |
| C13 | C18 | 1.426216 |
| C14 | C15 | 1.426667 |
| C15 | H24 | 1.100800 |
| C15 | C16 | 1.387233 |
| C16 | H25 | 1.101070 |
| C16 | C17 | 1.422176 |
| C17 | C18 | 1.387615 |
| C17 | H22 | 1.100874 |
| C18 | H23 | 1.101789 |
| P28 | C29 | 1.841121 |
| P28 | C43 | 1.845250 |
| P28 | C57 | 1.843305 |
| C29 | C41 | 1.410380 |
| C29 | C30 | 1.426154 |
| C30 | C35 | 1.410069 |
| C30 | C31 | 1.503585 |
| C31 | H32 | 1.106456 |
| C31 | H33 | 1.106637 |
| C31 | H34 | 1.110328 |
| C35 | H36 | 1.101271 |
| C35 | C37 | 1.401183 |
| C37 | H38 | 1.100744 |
| C37 | C39 | 1.400726 |
| C39 | C41 | 1.400969 |
| C39 | H40 | 1.100217 |
| C41 | H42 | 1.098534 |
| C43 | C52 | 1.421259 |
| C43 | C44 | 1.413397 |
| C44 | H45 | 1.100672 |
| C44 | C46 | 1.399596 |
| C46 | H47 | 1.100248 |
| C46 | C48 | 1.402997 |
| C48 | C49 | 1.400196 |
| C48 | H51 | 1.100740 |
| C49 | C52 | 1.412920 |
| C49 | H50 | 1.101295 |
| C52 | C53 | 1.503583 |
| C53 | H54 | 1.106927 |
| C53 | H55 | 1.111295 |
| C53 | H56 | 1.112855 |
| C57 | C66 | 1.423197 |
| C57 | C58 | 1.410207 |
| C58 | H59 | 1.099142 |
| C58 | C60 | 1.400599 |
| C60 | H61 | 1.099850 |
| C60 | C62 | 1.401939 |
| C62 | H65 | 1.100724 |
| C62 | C63 | 1.401667 |
| C63 | C66 | 1.408907 |
| C63 | H64 | 1.101549 |
| C66 | C67 | 1.507272 |
| C67 | H70 | 1.110668 |
| C67 | H69 | 1.107344 |
| C67 | H68 | 1.107237 |
Solvation input
| CPCM Dielectric | -0.01838472Eh |
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 | -1990.50571885 | Eh |
| Nuclear Repulsion | 4959.43030547 | Eh |
| Electronic Energy | -6949.93602432 | Eh |
| One Electron Energy | -12650.73969180 | Eh |
| Two Electron Energy | 5700.80366748 | Eh |
| Potential Energy | -3894.83918386 | Eh |
| Kinetic Energy | 1904.33346500 | Eh |
| Virial Ratio | 2.04525061 | |
| MP2 Energy | -1993.60440353 | Eh |
| Dispersion correction | -0.071984323 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.38052 | -5.49882 | 1.88170 |
| y | -1.66139 | 2.66572 | 1.00433 |
| z | 129.63032 | -128.71611 | 0.91421 |
| μ [Debye] | 5.89854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.50571885 | Eh |
| CPCM Dielectric | -0.01838472 | Eh |
| Nuclear Repulsion | 4959.43030547 | Eh |
| MP2 Energy | -1993.60440353 | Eh |
| Dispersion correction | -0.071984323 | Eh |
Report data
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