GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-15-t2 9c-etjohnphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/553 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.023841 |
| Pd1 | O2 | 1.980078 |
| Pd1 | O4 | 2.193341 |
| Pd1 | P28 | 2.391038 |
| O2 | H3 | 0.977595 |
| O4 | B7 | 1.396710 |
| O4 | H6 | 0.983099 |
| O5 | H26 | 0.987411 |
| O5 | B7 | 1.360042 |
| B7 | O8 | 1.370611 |
| O8 | H27 | 0.973545 |
| C9 | C10 | 1.397240 |
| C9 | C11 | 1.432542 |
| C10 | C14 | 1.429981 |
| C10 | H21 | 1.103336 |
| C11 | C12 | 1.386586 |
| C11 | H19 | 1.101002 |
| C12 | H20 | 1.102653 |
| C12 | C13 | 1.426623 |
| C13 | C18 | 1.425054 |
| C13 | C14 | 1.442324 |
| C14 | C15 | 1.425998 |
| C15 | H24 | 1.101611 |
| C15 | C16 | 1.387675 |
| C16 | C17 | 1.421243 |
| C16 | H25 | 1.100885 |
| C17 | C18 | 1.387891 |
| C17 | H22 | 1.100733 |
| C18 | H23 | 1.101740 |
| P28 | C57 | 1.866776 |
| P28 | C50 | 1.853245 |
| P28 | C29 | 1.859890 |
| C29 | C30 | 1.422340 |
| C29 | C48 | 1.412436 |
| C30 | C31 | 1.415067 |
| C30 | C37 | 1.488275 |
| C31 | H32 | 1.100629 |
| C31 | C33 | 1.398861 |
| C33 | C35 | 1.403088 |
| C33 | H34 | 1.100519 |
| C35 | H36 | 1.100512 |
| C35 | C48 | 1.400145 |
| C37 | C46 | 1.413381 |
| C37 | C38 | 1.416406 |
| C38 | C40 | 1.406172 |
| C38 | H39 | 1.101309 |
| C40 | H41 | 1.100438 |
| C40 | C42 | 1.405050 |
| C42 | C44 | 1.403274 |
| C42 | H43 | 1.100152 |
| C44 | H45 | 1.099748 |
| C44 | C46 | 1.404107 |
| C46 | H47 | 1.098912 |
| C48 | H49 | 1.101018 |
| C50 | C53 | 1.528794 |
| C50 | H52 | 1.109170 |
| C50 | H51 | 1.111288 |
| C53 | H56 | 1.107934 |
| C53 | H54 | 1.108851 |
| C53 | H55 | 1.109854 |
| C57 | H59 | 1.110666 |
| C57 | C60 | 1.530523 |
| C57 | H58 | 1.111019 |
| C60 | H63 | 1.109080 |
| C60 | H62 | 1.108402 |
| C60 | H61 | 1.108409 |
Solvation input
| CPCM Dielectric | -0.01717265Eh |
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 | -1799.37551963 | Eh |
| Nuclear Repulsion | 3962.48589045 | Eh |
| Electronic Energy | -5761.86141009 | Eh |
| One Electron Energy | -10402.32431762 | Eh |
| Two Electron Energy | 4640.46290754 | Eh |
| Potential Energy | -3513.43715891 | Eh |
| Kinetic Energy | 1714.06163927 | Eh |
| Virial Ratio | 2.04977294 | |
| MP2 Energy | -1802.12839984 | Eh |
| Dispersion correction | -0.060379569 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.01677 | 15.56916 | -2.44761 |
| y | -23.52891 | 22.57879 | -0.95012 |
| z | 13.20830 | -12.02557 | 1.18272 |
| μ [Debye] | 7.31948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.37551963 | Eh |
| CPCM Dielectric | -0.01717265 | Eh |
| Nuclear Repulsion | 3962.48589045 | Eh |
| MP2 Energy | -1802.12839984 | Eh |
| Dispersion correction | -0.060379569 | Eh |
Report data
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