GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn03-c1/3m-cyjohnphos-6cn03-c1-orcasp 3m_cyjohnphos_6cn03_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5522 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H41BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.298920 |
| Pd1 | O4 | 2.127517 |
| Pd1 | O2 | 1.989335 |
| Pd1 | P27 | 2.286958 |
| O2 | H3 | 0.979746 |
| O4 | B7 | 1.582665 |
| O4 | H6 | 0.982181 |
| O5 | H25 | 0.973303 |
| O5 | B7 | 1.445270 |
| B7 | C9 | 1.659232 |
| B7 | O8 | 1.437222 |
| O8 | H26 | 0.971426 |
| C9 | C11 | 1.443682 |
| C9 | C10 | 1.415652 |
| C10 | H21 | 1.099901 |
| C10 | C14 | 1.442663 |
| C11 | C12 | 1.377222 |
| C11 | H19 | 1.100854 |
| C12 | C13 | 1.436378 |
| C12 | H20 | 1.101745 |
| C13 | C14 | 1.438279 |
| C13 | C18 | 1.415856 |
| C14 | C15 | 1.418941 |
| C15 | H23 | 1.099872 |
| C15 | C16 | 1.387949 |
| C16 | H24 | 1.098976 |
| C16 | C17 | 1.426181 |
| C17 | C83 | 1.433630 |
| C17 | C18 | 1.403332 |
| C18 | H22 | 1.099927 |
| P27 | C49 | 1.868270 |
| P27 | C28 | 1.854026 |
| P27 | C66 | 1.871792 |
| C28 | C47 | 1.411622 |
| C28 | C29 | 1.426578 |
| C29 | C30 | 1.411206 |
| C29 | C36 | 1.495511 |
| C30 | C32 | 1.401966 |
| C30 | H31 | 1.100502 |
| C32 | H33 | 1.100399 |
| C32 | C34 | 1.400345 |
| C34 | H35 | 1.100336 |
| C34 | C47 | 1.401655 |
| C36 | C45 | 1.411969 |
| C36 | C37 | 1.410514 |
| C37 | C39 | 1.401505 |
| C37 | H38 | 1.099505 |
| C39 | C41 | 1.403221 |
| C39 | H40 | 1.100288 |
| C41 | H42 | 1.100692 |
| C41 | C43 | 1.404154 |
| C43 | C45 | 1.403320 |
| C43 | H44 | 1.100440 |
| C45 | H46 | 1.099008 |
| C47 | H48 | 1.096289 |
| C49 | H65 | 1.110785 |
| C49 | C50 | 1.540644 |
| C49 | C62 | 1.538184 |
| C50 | C53 | 1.535357 |
| C50 | H51 | 1.106431 |
| C50 | H52 | 1.111117 |
| C53 | H54 | 1.110200 |
| C53 | H61 | 1.112446 |
| C53 | C55 | 1.533527 |
| C55 | C57 | 1.533796 |
| C55 | H60 | 1.110269 |
| C55 | H56 | 1.113837 |
| C57 | H58 | 1.110330 |
| C57 | H59 | 1.113716 |
| C57 | C62 | 1.536964 |
| C62 | H64 | 1.109455 |
| C62 | H63 | 1.110962 |
| C66 | C67 | 1.545592 |
| C66 | H79 | 1.112519 |
| C66 | C80 | 1.543202 |
| C67 | H68 | 1.108060 |
| C67 | C70 | 1.534141 |
| C67 | H69 | 1.110009 |
| C70 | H72 | 1.111272 |
| C70 | H71 | 1.110018 |
| C70 | C73 | 1.532969 |
| C73 | C75 | 1.532910 |
| C73 | H74 | 1.109870 |
| C73 | H78 | 1.113407 |
| C75 | H76 | 1.113422 |
| C75 | H77 | 1.110022 |
| C75 | C80 | 1.536484 |
| C80 | H82 | 1.109609 |
| C80 | H81 | 1.107452 |
| C83 | N84 | 1.174664 |
Solvation input
| CPCM Dielectric | -0.02040521Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2202.40206852 | Eh |
| Nuclear Repulsion | 6312.14771852 | Eh |
| Electronic Energy | -8514.54978703 | Eh |
| One Electron Energy | -15633.81944787 | Eh |
| Two Electron Energy | 7119.26966084 | Eh |
| Potential Energy | -4317.81712361 | Eh |
| Kinetic Energy | 2115.41505509 | Eh |
| Virial Ratio | 2.04112054 | |
| MP2 Energy | -2205.93993744 | Eh |
| Dispersion correction | -0.087766092 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.05018 | -24.06826 | 1.98192 |
| y | 40.40585 | -39.76371 | 0.64214 |
| z | -121.54615 | 120.76428 | -0.78187 |
| μ [Debye] | 5.65610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.40206852 | Eh |
| CPCM Dielectric | -0.02040521 | Eh |
| Nuclear Repulsion | 6312.14771852 | Eh |
| MP2 Energy | -2205.93993744 | Eh |
| Dispersion correction | -0.087766092 | Eh |
Report data
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