GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome03-c1/3m-cyjohnphos-6ome03-c1-orcasp 3m_cyjohnphos_6ome03_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5448 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.996001 |
| Pd1 | P27 | 2.279213 |
| Pd1 | C9 | 2.295149 |
| Pd1 | O4 | 2.126127 |
| O2 | H3 | 0.979339 |
| O4 | B7 | 1.585334 |
| O4 | H6 | 0.981186 |
| O5 | H25 | 0.973143 |
| O5 | B7 | 1.447068 |
| B7 | C9 | 1.658633 |
| B7 | O8 | 1.438091 |
| O8 | H26 | 0.971385 |
| C9 | C11 | 1.446063 |
| C9 | C10 | 1.413098 |
| C10 | C14 | 1.441390 |
| C10 | H21 | 1.100431 |
| C11 | C12 | 1.377085 |
| C11 | H19 | 1.101136 |
| C12 | C13 | 1.437327 |
| C12 | H20 | 1.101861 |
| C13 | C18 | 1.413866 |
| C13 | C14 | 1.439580 |
| C14 | C15 | 1.414973 |
| C15 | H23 | 1.099946 |
| C15 | C16 | 1.393497 |
| C16 | H24 | 1.098018 |
| C16 | C17 | 1.421037 |
| C17 | C18 | 1.400646 |
| C17 | O83 | 1.363146 |
| C18 | H22 | 1.099931 |
| P27 | C49 | 1.869222 |
| P27 | C28 | 1.853356 |
| P27 | C66 | 1.870964 |
| C28 | C29 | 1.426013 |
| C28 | C47 | 1.411054 |
| C29 | C30 | 1.410840 |
| C29 | C36 | 1.496615 |
| C30 | C32 | 1.402091 |
| C30 | H31 | 1.100490 |
| C32 | H33 | 1.100493 |
| C32 | C34 | 1.400189 |
| C34 | H35 | 1.100588 |
| C34 | C47 | 1.401710 |
| C36 | C45 | 1.411379 |
| C36 | C37 | 1.410379 |
| C37 | H38 | 1.099870 |
| C37 | C39 | 1.401805 |
| C39 | C41 | 1.403123 |
| C39 | H40 | 1.100451 |
| C41 | H42 | 1.100759 |
| C41 | C43 | 1.403368 |
| C43 | C45 | 1.403577 |
| C43 | H44 | 1.100655 |
| C45 | H46 | 1.098741 |
| C47 | H48 | 1.096121 |
| C49 | H65 | 1.111098 |
| C49 | C50 | 1.540261 |
| C49 | C62 | 1.538219 |
| C50 | C53 | 1.535195 |
| C50 | H51 | 1.106453 |
| C50 | H52 | 1.111417 |
| C53 | H54 | 1.110331 |
| C53 | H61 | 1.112435 |
| C53 | C55 | 1.533545 |
| C55 | C57 | 1.533895 |
| C55 | H60 | 1.110418 |
| C55 | H56 | 1.113946 |
| C57 | H58 | 1.110498 |
| C57 | H59 | 1.113656 |
| C57 | C62 | 1.536842 |
| C62 | H64 | 1.109289 |
| C62 | H63 | 1.111125 |
| C66 | C67 | 1.545871 |
| C66 | H79 | 1.112352 |
| C66 | C80 | 1.542545 |
| C67 | C70 | 1.534164 |
| C67 | H68 | 1.108143 |
| C67 | H69 | 1.109957 |
| C70 | H72 | 1.110619 |
| C70 | H71 | 1.110102 |
| C70 | C73 | 1.533120 |
| C73 | C75 | 1.533248 |
| C73 | H74 | 1.110198 |
| C73 | H78 | 1.113537 |
| C75 | H76 | 1.113857 |
| C75 | H77 | 1.110413 |
| C75 | C80 | 1.536729 |
| C80 | H82 | 1.110022 |
| C80 | H81 | 1.107555 |
| O83 | C84 | 1.414372 |
| C84 | H85 | 1.105805 |
| C84 | H87 | 1.113142 |
| C84 | H86 | 1.113813 |
Solvation input
| CPCM Dielectric | -0.01783700Eh |
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 | -2224.62557867 | Eh |
| Nuclear Repulsion | 6440.39056134 | Eh |
| Electronic Energy | -8665.01614001 | Eh |
| One Electron Energy | -15924.77527509 | Eh |
| Two Electron Energy | 7259.75913508 | Eh |
| Potential Energy | -4362.24913003 | Eh |
| Kinetic Energy | 2137.62355136 | Eh |
| Virial Ratio | 2.04070035 | |
| MP2 Energy | -2228.20075193 | Eh |
| Dispersion correction | -0.088443978 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.48656 | -15.65209 | 0.83447 |
| y | 45.98772 | -44.55392 | 1.43380 |
| z | -138.29245 | 134.98284 | -3.30960 |
| μ [Debye] | 9.41000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2224.62557867 | Eh |
| CPCM Dielectric | -0.017837 | Eh |
| Nuclear Repulsion | 6440.39056134 | Eh |
| MP2 Energy | -2228.20075193 | Eh |
| Dispersion correction | -0.088443978 | Eh |
Report data
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