GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-01-rxt 9a-cbujohnphos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/686 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.001048 |
| Pd1 | P28 | 2.211841 |
| Pd1 | O4 | 2.201680 |
| Pd1 | O8 | 2.116286 |
| O2 | H3 | 0.979647 |
| O4 | B7 | 1.537969 |
| O4 | H6 | 0.976535 |
| O5 | B7 | 1.428849 |
| O5 | H26 | 0.970602 |
| B7 | C9 | 1.614214 |
| B7 | O8 | 1.564250 |
| O8 | H27 | 0.982016 |
| C9 | C11 | 1.431378 |
| C9 | C10 | 1.393927 |
| C10 | H21 | 1.102083 |
| C10 | C14 | 1.425902 |
| C11 | H19 | 1.102346 |
| C11 | C12 | 1.386881 |
| C12 | C13 | 1.426452 |
| C12 | H20 | 1.102266 |
| C13 | C14 | 1.443323 |
| C13 | C18 | 1.425858 |
| C14 | C15 | 1.426709 |
| C15 | H24 | 1.101788 |
| C15 | C16 | 1.387471 |
| C16 | C17 | 1.421879 |
| C16 | H25 | 1.100826 |
| C17 | H22 | 1.100829 |
| C17 | C18 | 1.387632 |
| C18 | H23 | 1.101812 |
| P28 | C61 | 1.845658 |
| P28 | C29 | 1.836534 |
| P28 | C50 | 1.849513 |
| C29 | C30 | 1.410093 |
| C29 | C38 | 1.423033 |
| C30 | H37 | 1.099187 |
| C30 | C31 | 1.402069 |
| C31 | H32 | 1.100350 |
| C31 | C33 | 1.401480 |
| C33 | H34 | 1.100496 |
| C33 | C35 | 1.402612 |
| C35 | H36 | 1.100580 |
| C35 | C38 | 1.408462 |
| C38 | C39 | 1.497421 |
| C39 | C48 | 1.413836 |
| C39 | C40 | 1.409465 |
| C40 | C42 | 1.405767 |
| C40 | H41 | 1.100894 |
| C42 | H43 | 1.100663 |
| C42 | C44 | 1.405195 |
| C44 | C46 | 1.405040 |
| C44 | H45 | 1.100509 |
| C46 | C48 | 1.404140 |
| C46 | H47 | 1.100996 |
| C48 | H49 | 1.099581 |
| C50 | H60 | 1.106548 |
| C50 | C57 | 1.558086 |
| C50 | C51 | 1.557363 |
| C51 | H52 | 1.105861 |
| C51 | H56 | 1.106953 |
| C51 | C53 | 1.551666 |
| C53 | H55 | 1.107559 |
| C53 | H54 | 1.108301 |
| C53 | C57 | 1.552322 |
| C57 | H59 | 1.108143 |
| C57 | H58 | 1.109540 |
| C61 | C68 | 1.557627 |
| C61 | H71 | 1.110596 |
| C61 | C62 | 1.560947 |
| C62 | H67 | 1.107487 |
| C62 | H63 | 1.108978 |
| C62 | C64 | 1.548156 |
| C64 | H66 | 1.108718 |
| C64 | H65 | 1.108005 |
| C64 | C68 | 1.551516 |
| C68 | H69 | 1.110298 |
| C68 | H70 | 1.108252 |
Solvation input
| CPCM Dielectric | -0.01738075Eh |
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 | -1953.64055165 | Eh |
| Nuclear Repulsion | 4881.30177294 | Eh |
| Electronic Energy | -6834.94232460 | Eh |
| One Electron Energy | -12445.39035840 | Eh |
| Two Electron Energy | 5610.44803380 | Eh |
| Potential Energy | -3821.29324939 | Eh |
| Kinetic Energy | 1867.65269774 | Eh |
| Virial Ratio | 2.04604060 | |
| MP2 Energy | -1956.69103402 | Eh |
| Dispersion correction | -0.070908970 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.21945 | 35.69703 | 1.47758 |
| y | -58.17872 | 57.29299 | -0.88573 |
| z | 65.54478 | -63.63095 | 1.91383 |
| μ [Debye] | 6.54507 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.64055165 | Eh |
| CPCM Dielectric | -0.01738075 | Eh |
| Nuclear Repulsion | 4881.30177294 | Eh |
| MP2 Energy | -1956.69103402 | Eh |
| Dispersion correction | -0.070908970 | Eh |
Report data
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