GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-40-ts-t2-p1/3m-cyjohnphos-40-ts-t2-p1-orcasp 3m-cyjohnphos-40-ts-t2-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4250 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C58H73BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.024488 |
| Pd1 | P28 | 2.416403 |
| Pd1 | O2 | 2.021936 |
| O2 | H3 | 0.978243 |
| O4 | H6 | 0.987894 |
| O4 | B7 | 1.379042 |
| O5 | H26 | 0.978372 |
| O5 | B7 | 1.369055 |
| B7 | O8 | 1.379947 |
| O8 | H27 | 0.973580 |
| C9 | C10 | 1.393476 |
| C9 | C11 | 1.431053 |
| C10 | H21 | 1.100751 |
| C10 | C14 | 1.427585 |
| C11 | C12 | 1.388433 |
| C11 | H19 | 1.099884 |
| C12 | H20 | 1.102315 |
| C12 | C13 | 1.425223 |
| C13 | C18 | 1.425343 |
| C13 | C14 | 1.442750 |
| C14 | C15 | 1.427263 |
| C15 | H24 | 1.101686 |
| C15 | C16 | 1.387488 |
| C16 | C17 | 1.422038 |
| C16 | H25 | 1.100936 |
| C17 | C18 | 1.387811 |
| C17 | H22 | 1.100718 |
| C18 | H23 | 1.101801 |
| P28 | C67 | 1.867538 |
| P28 | C29 | 1.858771 |
| P28 | C50 | 1.882880 |
| C29 | C30 | 1.428248 |
| C29 | C48 | 1.413093 |
| C30 | C37 | 1.497720 |
| C30 | C31 | 1.414148 |
| C31 | H32 | 1.100585 |
| C31 | C33 | 1.402116 |
| C33 | H34 | 1.100170 |
| C33 | C35 | 1.400641 |
| C35 | C48 | 1.401512 |
| C35 | H36 | 1.100377 |
| C37 | C46 | 1.410044 |
| C37 | C38 | 1.409324 |
| C38 | H39 | 1.099714 |
| C38 | C40 | 1.402914 |
| C40 | H41 | 1.100659 |
| C40 | C42 | 1.404793 |
| C42 | C44 | 1.402865 |
| C42 | H43 | 1.100615 |
| C44 | H45 | 1.100089 |
| C44 | C46 | 1.404333 |
| C46 | H47 | 1.098476 |
| C48 | H49 | 1.095310 |
| C50 | C51 | 1.541288 |
| C50 | C64 | 1.541690 |
| C50 | H63 | 1.113233 |
| C51 | H61 | 1.106955 |
| C51 | C52 | 1.532513 |
| C51 | H62 | 1.110207 |
| C52 | H53 | 1.109682 |
| C52 | C55 | 1.532088 |
| C52 | H54 | 1.113498 |
| C55 | H56 | 1.110385 |
| C55 | H57 | 1.113992 |
| C55 | C58 | 1.532814 |
| C58 | H59 | 1.113759 |
| C58 | C64 | 1.537334 |
| C58 | H60 | 1.110422 |
| C64 | H65 | 1.109683 |
| C64 | H66 | 1.107225 |
| C67 | H80 | 1.113042 |
| C67 | C81 | 1.535480 |
| C67 | C68 | 1.538840 |
| C68 | H78 | 1.107522 |
| C68 | H79 | 1.113503 |
| C68 | C69 | 1.534760 |
| C69 | H70 | 1.110612 |
| C69 | C72 | 1.533892 |
| C69 | H71 | 1.112145 |
| C72 | C75 | 1.534783 |
| C72 | H74 | 1.114100 |
| C72 | H73 | 1.110509 |
| C75 | C81 | 1.536604 |
| C75 | H77 | 1.110715 |
| C75 | H76 | 1.113245 |
| C81 | H82 | 1.110909 |
| C81 | H83 | 1.109088 |
| P84 | C85 | 1.881389 |
| P84 | C123 | 1.875103 |
| P84 | C106 | 1.881243 |
| C85 | C104 | 1.420299 |
| C85 | C86 | 1.428073 |
| C86 | C93 | 1.495814 |
| C86 | C87 | 1.417413 |
| C87 | H88 | 1.100886 |
| C87 | C89 | 1.397826 |
| C89 | C91 | 1.402309 |
| C89 | H90 | 1.100464 |
| C91 | H92 | 1.100373 |
| C91 | C104 | 1.398027 |
| C93 | C102 | 1.411355 |
| C93 | C94 | 1.410995 |
| C94 | H95 | 1.098152 |
| C94 | C96 | 1.402576 |
| C96 | C98 | 1.403718 |
| C96 | H97 | 1.100663 |
| C98 | H99 | 1.100442 |
| C98 | C100 | 1.403671 |
| C100 | H101 | 1.100612 |
| C100 | C102 | 1.402973 |
| C102 | H103 | 1.100657 |
| C104 | H105 | 1.101387 |
| C106 | C107 | 1.538323 |
| C106 | C120 | 1.534802 |
| C106 | H119 | 1.112866 |
| C107 | H118 | 1.112503 |
| C107 | H117 | 1.107897 |
| C107 | C108 | 1.535583 |
| C108 | C111 | 1.533410 |
| C108 | H110 | 1.111702 |
| C108 | H109 | 1.110757 |
| C111 | H113 | 1.113842 |
| C111 | C114 | 1.533436 |
| C111 | H112 | 1.110395 |
| C114 | C120 | 1.536943 |
| C114 | H116 | 1.110800 |
| C114 | H115 | 1.113105 |
| C120 | H122 | 1.108557 |
| C120 | H121 | 1.112941 |
| C123 | C137 | 1.538577 |
| C123 | C124 | 1.536391 |
| C123 | H136 | 1.107537 |
| C124 | H134 | 1.108283 |
| C124 | C125 | 1.533028 |
| C124 | H135 | 1.111731 |
| C125 | H127 | 1.112219 |
| C125 | C128 | 1.533120 |
| C125 | H126 | 1.111605 |
| C128 | H129 | 1.110545 |
| C128 | C131 | 1.533060 |
| C128 | H130 | 1.112386 |
| C131 | C137 | 1.535138 |
| C131 | H132 | 1.114184 |
| C131 | H133 | 1.110482 |
| C137 | H139 | 1.108359 |
| C137 | H138 | 1.110808 |
Solvation input
| CPCM Dielectric | -0.02010450Eh |
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 | -3381.67288260 | Eh |
| Nuclear Repulsion | 12716.37659342 | Eh |
| Electronic Energy | -16098.04947603 | Eh |
| One Electron Energy | -30029.36458794 | Eh |
| Two Electron Energy | 13931.31511192 | Eh |
| Potential Energy | -6672.37879067 | Eh |
| Kinetic Energy | 3290.70590807 | Eh |
| Virial Ratio | 2.02764361 | |
| MP2 Energy | -3386.94850864 | Eh |
| Dispersion correction | -0.145882480 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.24784 | -50.68913 | -0.44129 |
| y | 81.91980 | -79.88423 | 2.03557 |
| z | 15.71680 | -17.05368 | -1.33688 |
| μ [Debye] | 6.29090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3381.6728826 | Eh |
| CPCM Dielectric | -0.0201045 | Eh |
| Nuclear Repulsion | 12716.37659342 | Eh |
| MP2 Energy | -3386.94850864 | Eh |
| Dispersion correction | -0.145882480 | Eh |
Report data
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