GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn14-ts-t1-t2/3m-cyjohnphos-6cn14-ts-t1-t2-orcasp 3m_cyjohnphos_6cn14_ts_t1_t2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5500 |
| 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 | O4 | 2.097800 |
| Pd1 | C9 | 2.175119 |
| Pd1 | O2 | 1.989694 |
| Pd1 | P27 | 2.303458 |
| O2 | H3 | 0.978165 |
| O4 | B7 | 1.483345 |
| O4 | H6 | 0.983318 |
| O5 | H26 | 0.971293 |
| O5 | B7 | 1.421006 |
| B7 | O8 | 1.419377 |
| O8 | H25 | 0.970932 |
| C9 | C11 | 1.438444 |
| C9 | C10 | 1.402163 |
| C10 | H21 | 1.100971 |
| C10 | C14 | 1.423081 |
| C11 | H19 | 1.100808 |
| C11 | C12 | 1.385013 |
| C12 | H20 | 1.101736 |
| C12 | C13 | 1.429479 |
| C13 | C18 | 1.419279 |
| C13 | C14 | 1.443984 |
| C14 | C15 | 1.427415 |
| C15 | H23 | 1.101252 |
| C15 | C16 | 1.382532 |
| C16 | H24 | 1.099030 |
| C16 | C17 | 1.432695 |
| C17 | C18 | 1.399311 |
| C17 | C83 | 1.433619 |
| C18 | H22 | 1.100089 |
| P27 | C28 | 1.855341 |
| P27 | C66 | 1.882860 |
| P27 | C49 | 1.870827 |
| C28 | C29 | 1.421495 |
| C28 | C47 | 1.413925 |
| C29 | C30 | 1.488691 |
| C29 | C41 | 1.415738 |
| C30 | C31 | 1.414197 |
| C30 | C39 | 1.412633 |
| C31 | H38 | 1.100960 |
| C31 | C32 | 1.404990 |
| C32 | C34 | 1.404863 |
| C32 | H33 | 1.100098 |
| C34 | H35 | 1.100605 |
| C34 | C36 | 1.403071 |
| C36 | H37 | 1.100089 |
| C36 | C39 | 1.403756 |
| C39 | H40 | 1.097641 |
| C41 | H42 | 1.100467 |
| C41 | C43 | 1.398380 |
| C43 | H44 | 1.100442 |
| C43 | C45 | 1.402973 |
| C45 | H46 | 1.100325 |
| C45 | C47 | 1.399281 |
| C47 | H48 | 1.101103 |
| C49 | C50 | 1.539454 |
| C49 | H62 | 1.115299 |
| C49 | C63 | 1.542006 |
| C50 | H60 | 1.108856 |
| C50 | C51 | 1.535825 |
| C50 | H61 | 1.110721 |
| C51 | C54 | 1.532483 |
| C51 | H53 | 1.114356 |
| C51 | H52 | 1.110286 |
| C54 | C57 | 1.532608 |
| C54 | H55 | 1.110355 |
| C54 | H56 | 1.112399 |
| C57 | H58 | 1.114039 |
| C57 | H59 | 1.110250 |
| C57 | C63 | 1.534204 |
| C63 | H65 | 1.110811 |
| C63 | H64 | 1.111031 |
| C66 | H79 | 1.115710 |
| C66 | C67 | 1.542972 |
| C66 | C80 | 1.545065 |
| C67 | H77 | 1.108126 |
| C67 | C68 | 1.535339 |
| C67 | H78 | 1.110840 |
| C68 | H69 | 1.110360 |
| C68 | H70 | 1.114270 |
| C68 | C71 | 1.532579 |
| C71 | H73 | 1.112342 |
| C71 | H72 | 1.110372 |
| C71 | C74 | 1.532093 |
| C74 | H75 | 1.114247 |
| C74 | H76 | 1.110183 |
| C74 | C80 | 1.534078 |
| C80 | H81 | 1.111939 |
| C80 | H82 | 1.106896 |
| C83 | N84 | 1.174643 |
Solvation input
| CPCM Dielectric | -0.01984328Eh |
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 | -2202.40299092 | Eh |
| Nuclear Repulsion | 6026.49707522 | Eh |
| Electronic Energy | -8228.90006615 | Eh |
| One Electron Energy | -15064.22737714 | Eh |
| Two Electron Energy | 6835.32731099 | Eh |
| Potential Energy | -4317.74612075 | Eh |
| Kinetic Energy | 2115.34312983 | Eh |
| Virial Ratio | 2.04115638 | |
| MP2 Energy | -2205.92837728 | Eh |
| Dispersion correction | -0.081988933 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.14109 | -33.49535 | 3.64574 |
| y | -13.96826 | 13.99009 | 0.02183 |
| z | -25.88905 | 26.74038 | 0.85133 |
| μ [Debye] | 9.51620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2202.40299092 | Eh |
| CPCM Dielectric | -0.01984328 | Eh |
| Nuclear Repulsion | 6026.49707522 | Eh |
| MP2 Energy | -2205.92837728 | Eh |
| Dispersion correction | -0.081988933 | Eh |
Report data
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