GENERAL INFO
| Title: | /3aa-adbrettphos/3aa-adbrettphos-38-ts-yb-c1/3aa-adbrettphos-38-ts-yb-c1-orcasp 3aa-adbrettphos-38-ts-yb-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5090 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C53H74BO7PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.288151 |
| Pd1 | O2 | 2.010403 |
| Pd1 | O4 | 2.105881 |
| O2 | H3 | 0.979584 |
| O4 | B7 | 1.553448 |
| O4 | H6 | 0.978102 |
| O5 | B7 | 1.441035 |
| O5 | H27 | 0.973521 |
| B7 | O8 | 1.486235 |
| B7 | C9 | 1.636119 |
| O8 | H26 | 0.973343 |
| C9 | C10 | 1.401513 |
| C9 | C11 | 1.433289 |
| C10 | C14 | 1.429557 |
| C10 | H21 | 1.101430 |
| C11 | H19 | 1.100985 |
| C11 | C12 | 1.384903 |
| C12 | H20 | 1.102347 |
| C12 | C13 | 1.428362 |
| C13 | C14 | 1.440810 |
| C13 | C18 | 1.425009 |
| C14 | C15 | 1.425576 |
| C15 | H24 | 1.101147 |
| C15 | C16 | 1.388941 |
| C16 | H25 | 1.100876 |
| C16 | C17 | 1.420754 |
| C17 | H22 | 1.100653 |
| C17 | C18 | 1.388712 |
| C18 | H23 | 1.101795 |
| O28 | H30 | 0.979094 |
| O28 | H29 | 1.011196 |
| P31 | C113 | 1.929486 |
| P31 | C88 | 1.950243 |
| P31 | C32 | 1.893891 |
| C32 | C39 | 1.420718 |
| C32 | C33 | 1.440585 |
| C33 | C34 | 1.399531 |
| C33 | O83 | 1.368575 |
| C34 | H35 | 1.096627 |
| C34 | C36 | 1.397383 |
| C36 | H37 | 1.097266 |
| C36 | C38 | 1.397229 |
| C38 | C39 | 1.432540 |
| C38 | O78 | 1.367544 |
| C39 | C40 | 1.500768 |
| C40 | C67 | 1.422420 |
| C40 | C41 | 1.423889 |
| C41 | C52 | 1.407882 |
| C41 | C42 | 1.532966 |
| C42 | C47 | 1.541838 |
| C42 | H51 | 1.111373 |
| C42 | C43 | 1.537862 |
| C43 | H45 | 1.107986 |
| C43 | H46 | 1.106629 |
| C43 | H44 | 1.109882 |
| C47 | H50 | 1.103456 |
| C47 | H48 | 1.109255 |
| C47 | H49 | 1.109946 |
| C52 | H53 | 1.100518 |
| C52 | C54 | 1.404005 |
| C54 | C65 | 1.404892 |
| C54 | C55 | 1.522103 |
| C55 | C57 | 1.537720 |
| C55 | H56 | 1.112034 |
| C55 | C61 | 1.538750 |
| C57 | H59 | 1.108330 |
| C57 | H60 | 1.109920 |
| C57 | H58 | 1.109414 |
| C61 | H64 | 1.108156 |
| C61 | H62 | 1.110002 |
| C61 | H63 | 1.109454 |
| C65 | H66 | 1.100398 |
| C65 | C67 | 1.404888 |
| C67 | C68 | 1.527291 |
| C68 | C74 | 1.537006 |
| C68 | H73 | 1.110510 |
| C68 | C69 | 1.540164 |
| C69 | H72 | 1.110131 |
| C69 | H71 | 1.104441 |
| C69 | H70 | 1.109684 |
| C74 | H76 | 1.109367 |
| C74 | H75 | 1.109185 |
| C74 | H77 | 1.106897 |
| O78 | C79 | 1.412971 |
| C79 | H81 | 1.105511 |
| C79 | H80 | 1.113581 |
| C79 | H82 | 1.113617 |
| O83 | C84 | 1.423517 |
| C84 | H85 | 1.112528 |
| C84 | H87 | 1.112079 |
| C84 | H86 | 1.105239 |
| C88 | C110 | 1.547605 |
| C88 | C107 | 1.549808 |
| C88 | C89 | 1.548533 |
| C89 | H105 | 1.107007 |
| C89 | C90 | 1.544810 |
| C89 | H106 | 1.105074 |
| C90 | H91 | 1.111078 |
| C90 | C92 | 1.536183 |
| C90 | C102 | 1.539232 |
| C92 | H94 | 1.111946 |
| C92 | H93 | 1.111257 |
| C92 | C95 | 1.535983 |
| C95 | H96 | 1.111209 |
| C95 | C97 | 1.540803 |
| C95 | C107 | 1.543703 |
| C97 | H101 | 1.111204 |
| C97 | C99 | 1.539166 |
| C97 | H98 | 1.111291 |
| C99 | C102 | 1.539235 |
| C99 | C110 | 1.541991 |
| C99 | H100 | 1.111055 |
| C102 | H104 | 1.110645 |
| C102 | H103 | 1.111436 |
| C107 | H109 | 1.100489 |
| C107 | H108 | 1.109541 |
| C110 | H111 | 1.108639 |
| C110 | H112 | 1.109269 |
| C113 | C114 | 1.546229 |
| C113 | C135 | 1.556733 |
| C113 | C132 | 1.542937 |
| C114 | H131 | 1.105865 |
| C114 | C115 | 1.541411 |
| C114 | H130 | 1.101153 |
| C115 | H116 | 1.111463 |
| C115 | C127 | 1.536484 |
| C115 | C117 | 1.537612 |
| C117 | H119 | 1.110023 |
| C117 | H118 | 1.111871 |
| C117 | C120 | 1.537213 |
| C120 | H121 | 1.111530 |
| C120 | C122 | 1.537627 |
| C120 | C132 | 1.544196 |
| C122 | H126 | 1.111953 |
| C122 | H123 | 1.111457 |
| C122 | C124 | 1.538616 |
| C124 | C127 | 1.537163 |
| C124 | H125 | 1.107314 |
| C124 | C135 | 1.544175 |
| C127 | H129 | 1.110028 |
| C127 | H128 | 1.111668 |
| C132 | H134 | 1.102537 |
| C132 | H133 | 1.101538 |
| C135 | H136 | 1.111226 |
| C135 | H137 | 1.107657 |
Solvation input
| CPCM Dielectric | -0.02102053Eh |
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 | -3076.35549037 | Eh |
| Nuclear Repulsion | 12139.82106899 | Eh |
| Electronic Energy | -15216.17655936 | Eh |
| One Electron Energy | -28460.19207627 | Eh |
| Two Electron Energy | 13244.01551692 | Eh |
| Potential Energy | -6062.32486066 | Eh |
| Kinetic Energy | 2985.96937029 | Eh |
| Virial Ratio | 2.03027028 | |
| MP2 Energy | -3081.56066848 | Eh |
| Dispersion correction | -0.138953306 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 218.19294 | -214.47260 | 3.72033 |
| y | -19.95484 | 17.80751 | -2.14733 |
| z | -56.99925 | 57.71148 | 0.71223 |
| μ [Debye] | 11.06753 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3076.35549037 | Eh |
| CPCM Dielectric | -0.02102053 | Eh |
| Nuclear Repulsion | 12139.82106899 | Eh |
| MP2 Energy | -3081.56066848 | Eh |
| Dispersion correction | -0.138953306 | Eh |
Report data
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