GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-12-ts-rxt-t1 9c-etjohnphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/559 |
| 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 | O4 | 2.086263 |
| Pd1 | P28 | 2.199062 |
| Pd1 | O2 | 1.973521 |
| O2 | H3 | 0.979307 |
| O4 | H6 | 0.979439 |
| O4 | B7 | 1.597132 |
| O5 | H26 | 0.973604 |
| O5 | B7 | 1.425733 |
| B7 | O8 | 1.484627 |
| B7 | C9 | 1.624301 |
| O8 | H27 | 0.973279 |
| C9 | C11 | 1.429589 |
| C9 | C10 | 1.395304 |
| C10 | H21 | 1.109844 |
| C10 | C14 | 1.425754 |
| C11 | C12 | 1.387105 |
| C11 | H19 | 1.101530 |
| C12 | H20 | 1.102543 |
| C12 | C13 | 1.427242 |
| C13 | C18 | 1.425826 |
| C13 | C14 | 1.442532 |
| C14 | C15 | 1.425271 |
| C15 | C16 | 1.387978 |
| C15 | H24 | 1.101973 |
| C16 | H25 | 1.100843 |
| C16 | C17 | 1.422311 |
| C17 | C18 | 1.388542 |
| C17 | H22 | 1.100769 |
| C18 | H23 | 1.101758 |
| P28 | C57 | 1.848327 |
| P28 | C50 | 1.855918 |
| P28 | C29 | 1.847402 |
| C29 | C30 | 1.413944 |
| C29 | C38 | 1.422018 |
| C30 | C32 | 1.399613 |
| C30 | H31 | 1.100811 |
| C32 | C34 | 1.402956 |
| C32 | H33 | 1.100263 |
| C34 | C36 | 1.398797 |
| C34 | H35 | 1.100467 |
| C36 | H37 | 1.100391 |
| C36 | C38 | 1.414768 |
| C38 | C39 | 1.487614 |
| C39 | C40 | 1.412944 |
| C39 | C48 | 1.412118 |
| C40 | H41 | 1.099051 |
| C40 | C42 | 1.401582 |
| C42 | H43 | 1.100520 |
| C42 | C44 | 1.403155 |
| C44 | C46 | 1.402752 |
| C44 | H45 | 1.098822 |
| C46 | C48 | 1.404440 |
| C46 | H47 | 1.099553 |
| C48 | H49 | 1.101834 |
| C50 | H52 | 1.109620 |
| C50 | H51 | 1.110908 |
| C50 | C53 | 1.530469 |
| C53 | H54 | 1.109527 |
| C53 | H56 | 1.108724 |
| C53 | H55 | 1.108924 |
| C57 | C60 | 1.525879 |
| C57 | H58 | 1.111833 |
| C57 | H59 | 1.108782 |
| C60 | H63 | 1.106404 |
| C60 | H61 | 1.108250 |
| C60 | H62 | 1.109068 |
Solvation input
| CPCM Dielectric | -0.01899984Eh |
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 | -1799.34307147 | Eh |
| Nuclear Repulsion | 4094.00356865 | Eh |
| Electronic Energy | -5893.34664012 | Eh |
| One Electron Energy | -10665.20027055 | Eh |
| Two Electron Energy | 4771.85363043 | Eh |
| Potential Energy | -3513.44988109 | Eh |
| Kinetic Energy | 1714.10680962 | Eh |
| Virial Ratio | 2.04972634 | |
| MP2 Energy | -1802.09970386 | Eh |
| Dispersion correction | -0.063547573 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.82476 | -13.62683 | -2.80207 |
| y | -80.32006 | 78.59415 | -1.72591 |
| z | 2.46911 | -3.70190 | -1.23279 |
| μ [Debye] | 8.93257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.34307147 | Eh |
| CPCM Dielectric | -0.01899984 | Eh |
| Nuclear Repulsion | 4094.00356865 | Eh |
| MP2 Energy | -1802.09970386 | Eh |
| Dispersion correction | -0.063547573 | Eh |
Report data
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