GENERAL INFO
| Title: | /3y-me4tbuxphos/3y-me4tbuxphos-84-t3-boh3h2o/3y-me4tbuxphos-84-t3-boh3h2o-orcasp 3y-me4tbuxphos-84-t3-boh3h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3288 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C43H68BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.206666 |
| Pd1 | O2 | 2.012027 |
| Pd1 | C12 | 2.020309 |
| O2 | H3 | 0.978305 |
| O4 | H5 | 1.002231 |
| O4 | H6 | 0.986356 |
| O7 | B9 | 1.371162 |
| O7 | H8 | 0.973741 |
| B9 | O10 | 1.358999 |
| B9 | O11 | 1.400342 |
| O10 | H29 | 1.003228 |
| O11 | H30 | 0.974256 |
| C12 | C14 | 1.430941 |
| C12 | C13 | 1.399637 |
| C13 | H24 | 1.106892 |
| C13 | C17 | 1.430265 |
| C14 | C15 | 1.388188 |
| C14 | H22 | 1.103298 |
| C15 | H23 | 1.102414 |
| C15 | C16 | 1.425889 |
| C16 | C21 | 1.425493 |
| C16 | C17 | 1.441895 |
| C17 | C18 | 1.425853 |
| C18 | C19 | 1.387604 |
| C18 | H27 | 1.101946 |
| C19 | C20 | 1.421449 |
| C19 | H28 | 1.100854 |
| C20 | C21 | 1.387582 |
| C20 | H25 | 1.100616 |
| C21 | H26 | 1.101517 |
| O31 | H32 | 0.976422 |
| O31 | H33 | 1.001384 |
| P34 | C35 | 1.898094 |
| P34 | C108 | 1.975912 |
| P34 | C95 | 1.945351 |
| C35 | C36 | 1.424673 |
| C35 | C90 | 1.433077 |
| C36 | C52 | 1.501365 |
| C36 | C37 | 1.427970 |
| C37 | C42 | 1.415035 |
| C37 | C38 | 1.515806 |
| C38 | H39 | 1.109144 |
| C38 | H41 | 1.101645 |
| C38 | H40 | 1.109968 |
| C42 | C43 | 1.510118 |
| C42 | C47 | 1.412042 |
| C43 | H45 | 1.102946 |
| C43 | H44 | 1.111478 |
| C43 | H46 | 1.108678 |
| C47 | C90 | 1.420837 |
| C47 | C48 | 1.512175 |
| C48 | H50 | 1.108639 |
| C48 | H49 | 1.102676 |
| C48 | H51 | 1.111311 |
| C52 | C79 | 1.424201 |
| C52 | C53 | 1.425347 |
| C53 | C64 | 1.409151 |
| C53 | C54 | 1.534123 |
| C54 | C59 | 1.540032 |
| C54 | C55 | 1.541680 |
| C54 | H63 | 1.110820 |
| C55 | H57 | 1.110241 |
| C55 | H56 | 1.108963 |
| C55 | H58 | 1.104633 |
| C59 | H60 | 1.110613 |
| C59 | H62 | 1.107934 |
| C59 | H61 | 1.107349 |
| C64 | H65 | 1.100390 |
| C64 | C66 | 1.403181 |
| C66 | C77 | 1.405539 |
| C66 | C67 | 1.521850 |
| C67 | C69 | 1.537079 |
| C67 | C73 | 1.538923 |
| C67 | H68 | 1.112005 |
| C69 | H70 | 1.108363 |
| C69 | H71 | 1.109460 |
| C69 | H72 | 1.109924 |
| C73 | H75 | 1.108509 |
| C73 | H76 | 1.110118 |
| C73 | H74 | 1.109708 |
| C77 | H78 | 1.099946 |
| C77 | C79 | 1.405482 |
| C79 | C80 | 1.529376 |
| C80 | C86 | 1.536578 |
| C80 | C81 | 1.539600 |
| C80 | H85 | 1.110032 |
| C81 | H83 | 1.109607 |
| C81 | H84 | 1.109741 |
| C81 | H82 | 1.104581 |
| C86 | H88 | 1.107516 |
| C86 | H89 | 1.108828 |
| C86 | H87 | 1.109502 |
| C90 | C91 | 1.512695 |
| C91 | H93 | 1.109599 |
| C91 | H94 | 1.103972 |
| C91 | H92 | 1.109400 |
| C95 | C96 | 1.535159 |
| C95 | C104 | 1.545374 |
| C95 | C100 | 1.535143 |
| C96 | H99 | 1.110428 |
| C96 | H97 | 1.104251 |
| C96 | H98 | 1.099837 |
| C100 | H102 | 1.111250 |
| C100 | H101 | 1.101384 |
| C100 | H103 | 1.102123 |
| C104 | H105 | 1.103863 |
| C104 | H107 | 1.106349 |
| C104 | H106 | 1.110611 |
| C108 | C113 | 1.539482 |
| C108 | C109 | 1.540420 |
| C108 | C117 | 1.538289 |
| C109 | H110 | 1.101961 |
| C109 | H112 | 1.110998 |
| C109 | H111 | 1.106430 |
| C113 | H116 | 1.111281 |
| C113 | H114 | 1.106531 |
| C113 | H115 | 1.105524 |
| C117 | H118 | 1.103981 |
| C117 | H119 | 1.104503 |
| C117 | H120 | 1.111131 |
Solvation input
| CPCM Dielectric | -0.02027539Eh |
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 | -2617.82363469 | Eh |
| Nuclear Repulsion | 8719.44388233 | Eh |
| Electronic Energy | -11337.26751702 | Eh |
| One Electron Energy | -21007.55149352 | Eh |
| Two Electron Energy | 9670.28397649 | Eh |
| Potential Energy | -5146.85546899 | Eh |
| Kinetic Energy | 2529.03183430 | Eh |
| Virial Ratio | 2.03510901 | |
| MP2 Energy | -2622.23283481 | Eh |
| Dispersion correction | -0.110731088 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 201.67675 | -201.19655 | 0.48020 |
| y | -10.71484 | 10.06992 | -0.64491 |
| z | 26.27512 | -28.99187 | -2.71675 |
| μ [Debye] | 7.20153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2617.82363469 | Eh |
| CPCM Dielectric | -0.02027539 | Eh |
| Nuclear Repulsion | 8719.44388233 | Eh |
| MP2 Energy | -2622.23283481 | Eh |
| Dispersion correction | -0.110731088 | Eh |
Report data
This HTML file
