GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-15-t2/9b-cptjohnphos-15-t2-orcasp 9b-cptjohnphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3142 |
| 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 | O2 | 1.988009 |
| Pd1 | C9 | 2.019842 |
| Pd1 | O4 | 2.191208 |
| Pd1 | P28 | 2.400072 |
| O2 | H3 | 0.977677 |
| O4 | B7 | 1.397340 |
| O4 | H6 | 0.983969 |
| O5 | H26 | 0.986889 |
| O5 | B7 | 1.359130 |
| B7 | O8 | 1.371682 |
| O8 | H27 | 0.973539 |
| C9 | C10 | 1.397845 |
| C9 | C11 | 1.433169 |
| C10 | C14 | 1.430732 |
| C10 | H21 | 1.103434 |
| C11 | C12 | 1.386523 |
| C11 | H19 | 1.101037 |
| C12 | H20 | 1.102590 |
| C12 | C13 | 1.426953 |
| C13 | C18 | 1.425011 |
| C13 | C14 | 1.442310 |
| C14 | C15 | 1.425762 |
| C15 | H24 | 1.101592 |
| C15 | C16 | 1.387715 |
| C16 | C17 | 1.421147 |
| C16 | H25 | 1.100861 |
| C17 | H22 | 1.100700 |
| C17 | C18 | 1.387849 |
| C18 | H23 | 1.101692 |
| P28 | C29 | 1.859156 |
| P28 | C50 | 1.859524 |
| P28 | C64 | 1.864310 |
| C29 | C30 | 1.425736 |
| C29 | C48 | 1.413779 |
| C30 | C31 | 1.415702 |
| C30 | C37 | 1.489493 |
| C31 | C33 | 1.398450 |
| C31 | H32 | 1.100462 |
| C33 | C35 | 1.402164 |
| C33 | H34 | 1.100491 |
| C35 | C48 | 1.400308 |
| C35 | H36 | 1.100489 |
| C37 | C46 | 1.413247 |
| C37 | C38 | 1.418225 |
| C38 | C40 | 1.405452 |
| C38 | H39 | 1.101171 |
| C40 | H41 | 1.100309 |
| C40 | C42 | 1.404330 |
| C42 | H43 | 1.100284 |
| C42 | C44 | 1.403079 |
| C44 | H45 | 1.099870 |
| C44 | C46 | 1.403698 |
| C46 | H47 | 1.096495 |
| C48 | H49 | 1.099258 |
| C50 | C52 | 1.536605 |
| C50 | H51 | 1.113275 |
| C50 | C61 | 1.547122 |
| C52 | H53 | 1.108257 |
| C52 | H60 | 1.111933 |
| C52 | C54 | 1.536738 |
| C54 | H59 | 1.108710 |
| C54 | C56 | 1.546176 |
| C54 | H55 | 1.110205 |
| C56 | H57 | 1.107796 |
| C56 | H58 | 1.108979 |
| C56 | C61 | 1.557498 |
| C61 | H63 | 1.110441 |
| C61 | H62 | 1.107287 |
| C64 | C66 | 1.562157 |
| C64 | H65 | 1.108242 |
| C64 | C75 | 1.556752 |
| C66 | H67 | 1.110022 |
| C66 | C68 | 1.537818 |
| C66 | H74 | 1.110103 |
| C68 | H69 | 1.108568 |
| C68 | C70 | 1.533660 |
| C68 | H73 | 1.111436 |
| C70 | H72 | 1.108903 |
| C70 | C75 | 1.538825 |
| C70 | H71 | 1.112164 |
| C75 | H76 | 1.107662 |
| C75 | H77 | 1.110843 |
Solvation input
| CPCM Dielectric | -0.01661106Eh |
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 | -2032.06905747 | Eh |
| Nuclear Repulsion | 5228.72440094 | Eh |
| Electronic Energy | -7260.79345841 | Eh |
| One Electron Energy | -13243.76670100 | Eh |
| Two Electron Energy | 5982.97324259 | Eh |
| Potential Energy | -3977.83128221 | Eh |
| Kinetic Energy | 1945.76222474 | Eh |
| Virial Ratio | 2.04435631 | |
| MP2 Energy | -2035.28087284 | Eh |
| Dispersion correction | -0.074637092 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.72020 | 41.58086 | -2.13934 |
| y | -0.21020 | -1.25689 | -1.46709 |
| z | 21.20438 | -20.58768 | 0.61670 |
| μ [Debye] | 6.77734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.06905747 | Eh |
| CPCM Dielectric | -0.01661106 | Eh |
| Nuclear Repulsion | 5228.72440094 | Eh |
| MP2 Energy | -2035.28087284 | Eh |
| Dispersion correction | -0.074637092 | Eh |
Report data
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