GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-36-ts-rxt-yb/3m-cyjohnphos-36-ts-rxt-yb-orcasp 3m-cyjohnphos-36-ts-rxt-yb-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4258 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.001901 |
| Pd1 | O8 | 2.134057 |
| Pd1 | P31 | 2.228728 |
| O2 | H3 | 0.980063 |
| O4 | H6 | 0.977868 |
| O4 | B7 | 1.506491 |
| O5 | H26 | 0.971686 |
| O5 | B7 | 1.468175 |
| B7 | O8 | 1.543589 |
| B7 | C9 | 1.615479 |
| O8 | H27 | 0.977130 |
| C9 | C10 | 1.395717 |
| C9 | C11 | 1.429317 |
| C10 | C14 | 1.426020 |
| C10 | H21 | 1.104317 |
| C11 | C12 | 1.386786 |
| C11 | H19 | 1.101659 |
| C12 | C13 | 1.426467 |
| C12 | H20 | 1.102223 |
| C13 | C18 | 1.426041 |
| C13 | C14 | 1.443777 |
| C14 | C15 | 1.426859 |
| C15 | H24 | 1.101853 |
| C15 | C16 | 1.387114 |
| C16 | H25 | 1.100837 |
| C16 | C17 | 1.421982 |
| C17 | C18 | 1.387278 |
| C17 | H22 | 1.100742 |
| C18 | H23 | 1.101677 |
| O28 | H30 | 0.995751 |
| O28 | H29 | 0.984997 |
| P31 | C49 | 1.847464 |
| P31 | C32 | 1.863622 |
| P31 | C67 | 1.871909 |
| C32 | C33 | 1.540474 |
| C32 | H45 | 1.114380 |
| C32 | C46 | 1.542879 |
| C33 | H43 | 1.108955 |
| C33 | H44 | 1.109176 |
| C33 | C34 | 1.534436 |
| C34 | H36 | 1.114718 |
| C34 | H35 | 1.110153 |
| C34 | C37 | 1.533691 |
| C37 | H39 | 1.112741 |
| C37 | C40 | 1.533300 |
| C37 | H38 | 1.110350 |
| C40 | H42 | 1.110102 |
| C40 | H41 | 1.113982 |
| C40 | C46 | 1.534553 |
| C46 | H47 | 1.111923 |
| C46 | H48 | 1.109382 |
| C49 | C58 | 1.423841 |
| C49 | C50 | 1.414495 |
| C50 | C51 | 1.400440 |
| C50 | H57 | 1.098813 |
| C51 | C53 | 1.401281 |
| C51 | H52 | 1.100285 |
| C53 | C55 | 1.399635 |
| C53 | H54 | 1.100489 |
| C55 | C58 | 1.413998 |
| C55 | H56 | 1.100475 |
| C58 | C59 | 1.494352 |
| C59 | C66 | 1.410840 |
| C59 | C60 | 1.412695 |
| C60 | C61 | 1.403468 |
| C60 | H84 | 1.099934 |
| C61 | H62 | 1.099768 |
| C61 | C63 | 1.404376 |
| C63 | H85 | 1.100040 |
| C63 | C64 | 1.405860 |
| C64 | C66 | 1.405076 |
| C64 | H65 | 1.100583 |
| C66 | H86 | 1.100826 |
| C67 | C81 | 1.539708 |
| C67 | C68 | 1.537136 |
| C67 | H80 | 1.112000 |
| C68 | H70 | 1.109395 |
| C68 | C71 | 1.537853 |
| C68 | H69 | 1.112387 |
| C71 | H73 | 1.112797 |
| C71 | H72 | 1.110314 |
| C71 | C74 | 1.533417 |
| C74 | H76 | 1.110121 |
| C74 | C77 | 1.533124 |
| C74 | H75 | 1.113530 |
| C77 | C81 | 1.534311 |
| C77 | H79 | 1.112960 |
| C77 | H78 | 1.110180 |
| C81 | H82 | 1.112440 |
| C81 | H83 | 1.108856 |
Solvation input
| CPCM Dielectric | -0.01547854Eh |
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 | -2186.66645109 | Eh |
| Nuclear Repulsion | 5931.00835648 | Eh |
| Electronic Energy | -8117.67480757 | Eh |
| One Electron Energy | -14856.59624444 | Eh |
| Two Electron Energy | 6738.92143687 | Eh |
| Potential Energy | -4286.53691736 | Eh |
| Kinetic Energy | 2099.87046628 | Eh |
| Virial Ratio | 2.04133397 | |
| MP2 Energy | -2190.16160263 | Eh |
| Dispersion correction | -0.081582305 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.73718 | 0.00635 | -1.73083 |
| y | -14.29058 | 13.74898 | -0.54160 |
| z | -84.18231 | 82.48188 | -1.70043 |
| μ [Debye] | 6.31910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.66645109 | Eh |
| CPCM Dielectric | -0.01547854 | Eh |
| Nuclear Repulsion | 5931.00835648 | Eh |
| MP2 Energy | -2190.16160263 | Eh |
| Dispersion correction | -0.081582305 | Eh |
Report data
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