GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-40-ts-t2-p1/3e-pcy3-40-ts-t2-p1-orcasp 3e-pcy3-40-ts-t2-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4842 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C46H77BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.018815 |
| Pd1 | P28 | 2.427646 |
| Pd1 | O2 | 2.016639 |
| O2 | H3 | 0.977391 |
| O4 | H6 | 0.986032 |
| O4 | B7 | 1.378367 |
| O5 | H26 | 0.975967 |
| O5 | B7 | 1.375342 |
| B7 | O8 | 1.373970 |
| O8 | H27 | 0.973686 |
| C9 | C10 | 1.394931 |
| C9 | C11 | 1.432052 |
| C10 | C14 | 1.426643 |
| C10 | H21 | 1.099589 |
| C11 | C12 | 1.388977 |
| C11 | H19 | 1.100091 |
| C12 | C13 | 1.424952 |
| C12 | H20 | 1.102459 |
| C13 | C14 | 1.442343 |
| C13 | C18 | 1.425594 |
| C14 | C15 | 1.426913 |
| C15 | C16 | 1.386951 |
| C15 | H24 | 1.101881 |
| C16 | H25 | 1.100887 |
| C16 | C17 | 1.422393 |
| C17 | H22 | 1.100661 |
| C17 | C18 | 1.387816 |
| C18 | H23 | 1.101712 |
| P28 | C46 | 1.884814 |
| P28 | C29 | 1.885279 |
| P28 | C63 | 1.886542 |
| C29 | C30 | 1.540723 |
| C29 | H45 | 1.114407 |
| C29 | C42 | 1.537806 |
| C30 | C31 | 1.535643 |
| C30 | H40 | 1.111878 |
| C30 | H41 | 1.112135 |
| C31 | C33 | 1.533202 |
| C31 | H39 | 1.115698 |
| C31 | H32 | 1.110027 |
| C33 | H35 | 1.110255 |
| C33 | C36 | 1.533337 |
| C33 | H34 | 1.113382 |
| C36 | H38 | 1.113662 |
| C36 | H37 | 1.110461 |
| C36 | C42 | 1.536708 |
| C42 | H43 | 1.111629 |
| C42 | H44 | 1.109832 |
| C46 | C47 | 1.541787 |
| C46 | H59 | 1.113939 |
| C46 | C60 | 1.539900 |
| C47 | H58 | 1.113002 |
| C47 | C49 | 1.533603 |
| C47 | H48 | 1.106633 |
| C49 | H51 | 1.113101 |
| C49 | C52 | 1.533076 |
| C49 | H50 | 1.110922 |
| C52 | H53 | 1.110602 |
| C52 | C55 | 1.533536 |
| C52 | H54 | 1.113887 |
| C55 | H57 | 1.110793 |
| C55 | H56 | 1.113400 |
| C55 | C60 | 1.537460 |
| C60 | H62 | 1.107124 |
| C60 | H61 | 1.112994 |
| C63 | C77 | 1.537531 |
| C63 | C65 | 1.539390 |
| C63 | H64 | 1.112473 |
| C65 | H67 | 1.109794 |
| C65 | C68 | 1.535807 |
| C65 | H66 | 1.108693 |
| C68 | C71 | 1.532384 |
| C68 | H69 | 1.113689 |
| C68 | H70 | 1.110476 |
| C71 | C72 | 1.532381 |
| C71 | H76 | 1.110263 |
| C71 | H75 | 1.112821 |
| C72 | C77 | 1.533826 |
| C72 | H74 | 1.111139 |
| C72 | H73 | 1.113368 |
| C77 | H78 | 1.109163 |
| C77 | H79 | 1.111824 |
| P80 | C81 | 1.886977 |
| P80 | C115 | 1.885807 |
| P80 | C98 | 1.914902 |
| C81 | H94 | 1.114478 |
| C81 | C95 | 1.539108 |
| C81 | C82 | 1.538526 |
| C82 | C83 | 1.534516 |
| C82 | H92 | 1.105193 |
| C82 | H93 | 1.110025 |
| C83 | H84 | 1.114025 |
| C83 | C86 | 1.532272 |
| C83 | H85 | 1.111131 |
| C86 | H88 | 1.112090 |
| C86 | H87 | 1.110455 |
| C86 | C89 | 1.532188 |
| C89 | H91 | 1.110508 |
| C89 | C95 | 1.534339 |
| C89 | H90 | 1.114173 |
| C95 | H96 | 1.107418 |
| C95 | H97 | 1.112096 |
| C98 | C112 | 1.536941 |
| C98 | C99 | 1.541482 |
| C98 | H111 | 1.113538 |
| C99 | H110 | 1.113852 |
| C99 | C101 | 1.535536 |
| C99 | H100 | 1.109456 |
| C101 | H103 | 1.110333 |
| C101 | C104 | 1.533203 |
| C101 | H102 | 1.113360 |
| C104 | C107 | 1.533211 |
| C104 | H105 | 1.110247 |
| C104 | H106 | 1.113337 |
| C107 | H108 | 1.113443 |
| C107 | C112 | 1.536959 |
| C107 | H109 | 1.110595 |
| C112 | H113 | 1.108577 |
| C112 | H114 | 1.112485 |
| C115 | C116 | 1.540437 |
| C115 | C129 | 1.538054 |
| C115 | H128 | 1.110902 |
| C116 | H127 | 1.113215 |
| C116 | H117 | 1.108443 |
| C116 | C118 | 1.535118 |
| C118 | H119 | 1.110752 |
| C118 | H120 | 1.110298 |
| C118 | C121 | 1.532460 |
| C121 | H123 | 1.114143 |
| C121 | H122 | 1.110333 |
| C121 | C124 | 1.533351 |
| C124 | C129 | 1.537478 |
| C124 | H125 | 1.113123 |
| C124 | H126 | 1.110754 |
| C129 | H131 | 1.113642 |
| C129 | H130 | 1.108831 |
Solvation input
| CPCM Dielectric | -0.01495273Eh |
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 | -2928.13828892 | Eh |
| Nuclear Repulsion | 9875.62664523 | Eh |
| Electronic Energy | -12803.76493415 | Eh |
| One Electron Energy | -23742.77245303 | Eh |
| Two Electron Energy | 10939.00751889 | Eh |
| Potential Energy | -5767.23750192 | Eh |
| Kinetic Energy | 2839.09921300 | Eh |
| Virial Ratio | 2.03136173 | |
| MP2 Energy | -2932.65342894 | Eh |
| Dispersion correction | -0.120858318 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.57163 | 25.49676 | -1.07487 |
| y | 88.94113 | -87.61955 | 1.32158 |
| z | -40.05435 | 38.40554 | -1.64881 |
| μ [Debye] | 6.02600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2928.13828892 | Eh |
| CPCM Dielectric | -0.01495273 | Eh |
| Nuclear Repulsion | 9875.62664523 | Eh |
| MP2 Energy | -2932.65342894 | Eh |
| Dispersion correction | -0.120858318 | Eh |
Report data
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