GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome02-ts-rxt-c1/3m-cyjohnphos-6ome02-ts-rxt-c1-orcasp 3m_cyjohnphos_6ome02_ts_rxt_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5450 |
| 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 | 2.120068 |
| Pd1 | P27 | 2.229829 |
| Pd1 | O7 | 2.035119 |
| O2 | H4 | 0.977825 |
| O2 | B5 | 1.595089 |
| O3 | H26 | 0.971826 |
| O3 | B5 | 1.434167 |
| B5 | C9 | 1.649377 |
| B5 | O6 | 1.454031 |
| O6 | H25 | 0.974321 |
| O7 | H8 | 0.979598 |
| C9 | C10 | 1.407646 |
| C9 | C11 | 1.437972 |
| C10 | H21 | 1.102882 |
| C10 | C14 | 1.426338 |
| C11 | C12 | 1.382579 |
| C11 | H19 | 1.100453 |
| C12 | H20 | 1.102139 |
| C12 | C13 | 1.432458 |
| C13 | C18 | 1.416277 |
| C13 | C14 | 1.443633 |
| C14 | C15 | 1.421286 |
| C15 | C16 | 1.388587 |
| C15 | H23 | 1.101529 |
| C16 | H24 | 1.097984 |
| C16 | C17 | 1.426759 |
| C17 | O83 | 1.361691 |
| C17 | C18 | 1.398152 |
| C18 | H22 | 1.100157 |
| P27 | C66 | 1.870279 |
| P27 | C28 | 1.852180 |
| P27 | C49 | 1.865636 |
| C28 | C29 | 1.424791 |
| C28 | C47 | 1.415383 |
| C29 | C41 | 1.415305 |
| C29 | C30 | 1.495729 |
| C30 | C39 | 1.411215 |
| C30 | C31 | 1.411297 |
| C31 | C32 | 1.403737 |
| C31 | H38 | 1.099274 |
| C32 | C34 | 1.404002 |
| C32 | H33 | 1.101906 |
| C34 | H35 | 1.101127 |
| C34 | C36 | 1.404676 |
| C36 | H37 | 1.100586 |
| C36 | C39 | 1.402215 |
| C39 | H40 | 1.100767 |
| C41 | H42 | 1.100373 |
| C41 | C43 | 1.398893 |
| C43 | C45 | 1.400708 |
| C43 | H44 | 1.100506 |
| C45 | H46 | 1.100297 |
| C45 | C47 | 1.399968 |
| C47 | H48 | 1.098317 |
| C49 | H62 | 1.113611 |
| C49 | C63 | 1.539653 |
| C49 | C50 | 1.539401 |
| C50 | H61 | 1.110480 |
| C50 | C51 | 1.533251 |
| C50 | H60 | 1.109451 |
| C51 | H52 | 1.109864 |
| C51 | C54 | 1.532645 |
| C51 | H53 | 1.113824 |
| C54 | H55 | 1.110448 |
| C54 | H56 | 1.113373 |
| C54 | C57 | 1.533629 |
| C57 | H59 | 1.110198 |
| C57 | H58 | 1.114416 |
| C57 | C63 | 1.534098 |
| C63 | H64 | 1.110181 |
| C63 | H65 | 1.108816 |
| C66 | C80 | 1.540789 |
| C66 | H79 | 1.112853 |
| C66 | C67 | 1.537124 |
| C67 | C68 | 1.536974 |
| C67 | H77 | 1.109563 |
| C67 | H78 | 1.112570 |
| C68 | H69 | 1.110405 |
| C68 | H70 | 1.113219 |
| C68 | C71 | 1.533144 |
| C71 | H72 | 1.110302 |
| C71 | C74 | 1.532850 |
| C71 | H73 | 1.113640 |
| C74 | H75 | 1.111542 |
| C74 | C80 | 1.534401 |
| C74 | H76 | 1.110095 |
| C80 | H82 | 1.110487 |
| C80 | H81 | 1.112389 |
| O83 | C84 | 1.414664 |
| C84 | H86 | 1.105845 |
| C84 | H85 | 1.113212 |
| C84 | H87 | 1.113510 |
Solvation input
| CPCM Dielectric | -0.01862840Eh |
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 | -2224.61870601 | Eh |
| Nuclear Repulsion | 6333.90615961 | Eh |
| Electronic Energy | -8558.52486562 | Eh |
| One Electron Energy | -15712.50758130 | Eh |
| Two Electron Energy | 7153.98271568 | Eh |
| Potential Energy | -4362.27224975 | Eh |
| Kinetic Energy | 2137.65354375 | Eh |
| Virial Ratio | 2.04068253 | |
| MP2 Energy | -2228.18470132 | Eh |
| Dispersion correction | -0.086314230 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.19964 | 48.82746 | -0.37218 |
| y | -89.22837 | 86.28267 | -2.94570 |
| z | 87.68632 | -86.97525 | 0.71107 |
| μ [Debye] | 7.76030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2224.61870601 | Eh |
| CPCM Dielectric | -0.0186284 | Eh |
| Nuclear Repulsion | 6333.90615961 | Eh |
| MP2 Energy | -2228.18470132 | Eh |
| Dispersion correction | -0.086314230 | Eh |
Report data
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