GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-41-p1-boh3 3d-cyjohnphos-41-p1-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1313 |
| 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 | O2 | 2.101261 |
| Pd1 | P28 | 2.474684 |
| Pd1 | C9 | 2.035799 |
| Pd1 | P84 | 2.294626 |
| O2 | H3 | 0.977719 |
| O4 | B7 | 1.375123 |
| O4 | H6 | 1.000537 |
| O5 | B7 | 1.389689 |
| O5 | H26 | 0.973392 |
| B7 | O8 | 1.376967 |
| O8 | H27 | 1.003466 |
| C9 | C10 | 1.395081 |
| C9 | C11 | 1.429258 |
| C10 | H21 | 1.102413 |
| C10 | C14 | 1.427462 |
| C11 | H19 | 1.099285 |
| C11 | C12 | 1.389746 |
| C12 | C13 | 1.424728 |
| C12 | H20 | 1.102191 |
| C13 | C18 | 1.425578 |
| C13 | C14 | 1.442231 |
| C14 | C15 | 1.426633 |
| C15 | C16 | 1.387071 |
| C15 | H24 | 1.101879 |
| C16 | H25 | 1.100744 |
| C16 | C17 | 1.422049 |
| C17 | H22 | 1.100609 |
| C17 | C18 | 1.387366 |
| C18 | H23 | 1.101563 |
| P28 | C29 | 1.859976 |
| P28 | C50 | 1.879440 |
| P28 | C67 | 1.897040 |
| C29 | C30 | 1.421545 |
| C29 | C48 | 1.414257 |
| C30 | C37 | 1.495388 |
| C30 | C31 | 1.412362 |
| C31 | H32 | 1.100828 |
| C31 | C33 | 1.399397 |
| C33 | C35 | 1.399893 |
| C33 | H34 | 1.100577 |
| C35 | C48 | 1.398585 |
| C35 | H36 | 1.100350 |
| C37 | C38 | 1.411338 |
| C37 | C46 | 1.411254 |
| C38 | H39 | 1.099908 |
| C38 | C40 | 1.403531 |
| C40 | H41 | 1.100874 |
| C40 | C42 | 1.404170 |
| C42 | H43 | 1.100642 |
| C42 | C44 | 1.403902 |
| C44 | H45 | 1.100577 |
| C44 | C46 | 1.403561 |
| C46 | H47 | 1.101683 |
| C48 | H49 | 1.103004 |
| C50 | C51 | 1.536015 |
| C50 | H63 | 1.110676 |
| C50 | C64 | 1.534235 |
| C51 | C52 | 1.534622 |
| C51 | H61 | 1.109584 |
| C51 | H62 | 1.110832 |
| C52 | H54 | 1.112997 |
| C52 | H53 | 1.111433 |
| C52 | C55 | 1.533268 |
| C55 | H56 | 1.110259 |
| C55 | C58 | 1.534020 |
| C55 | H57 | 1.113395 |
| C58 | H60 | 1.110532 |
| C58 | C64 | 1.534784 |
| C58 | H59 | 1.114140 |
| C64 | H65 | 1.105972 |
| C64 | H66 | 1.108720 |
| C67 | C68 | 1.544008 |
| C67 | H80 | 1.110845 |
| C67 | C81 | 1.538604 |
| C68 | H79 | 1.113588 |
| C68 | C69 | 1.534515 |
| C68 | H78 | 1.108349 |
| C69 | H71 | 1.111512 |
| C69 | H70 | 1.110991 |
| C69 | C72 | 1.532173 |
| C72 | H73 | 1.110532 |
| C72 | C75 | 1.532190 |
| C72 | H74 | 1.114454 |
| C75 | H77 | 1.110744 |
| C75 | H76 | 1.111379 |
| C75 | C81 | 1.537353 |
| C81 | H82 | 1.113174 |
| C81 | H83 | 1.103423 |
| P84 | C106 | 1.880927 |
| P84 | C85 | 1.867839 |
| P84 | C123 | 1.878540 |
| C85 | C104 | 1.414825 |
| C85 | C86 | 1.424177 |
| C86 | C93 | 1.497421 |
| C86 | C87 | 1.414247 |
| C87 | C89 | 1.400558 |
| C87 | H88 | 1.100682 |
| C89 | H90 | 1.100313 |
| C89 | C91 | 1.400449 |
| C91 | C104 | 1.400199 |
| C91 | H92 | 1.100168 |
| C93 | C102 | 1.410237 |
| C93 | C94 | 1.411299 |
| C94 | H95 | 1.099654 |
| C94 | C96 | 1.402980 |
| C96 | C98 | 1.404006 |
| C96 | H97 | 1.100609 |
| C98 | C100 | 1.403802 |
| C98 | H99 | 1.100358 |
| C100 | H101 | 1.100529 |
| C100 | C102 | 1.402755 |
| C102 | H103 | 1.098471 |
| C104 | H105 | 1.100033 |
| C106 | C120 | 1.536968 |
| C106 | H119 | 1.112121 |
| C106 | C107 | 1.537544 |
| C107 | H117 | 1.109219 |
| C107 | C108 | 1.534963 |
| C107 | H118 | 1.111074 |
| C108 | H109 | 1.110229 |
| C108 | H110 | 1.112901 |
| C108 | C111 | 1.534558 |
| C111 | C114 | 1.534021 |
| C111 | H113 | 1.113432 |
| C111 | H112 | 1.110149 |
| C114 | C120 | 1.537278 |
| C114 | H116 | 1.110511 |
| C114 | H115 | 1.113119 |
| C120 | H121 | 1.112399 |
| C120 | H122 | 1.108235 |
| C123 | C124 | 1.539688 |
| C123 | H136 | 1.106760 |
| C123 | C137 | 1.542701 |
| C124 | H134 | 1.107633 |
| C124 | C125 | 1.532738 |
| C124 | H135 | 1.110946 |
| C125 | H127 | 1.112513 |
| C125 | H126 | 1.110525 |
| C125 | C128 | 1.531779 |
| C128 | H129 | 1.110212 |
| C128 | C131 | 1.532155 |
| C128 | H130 | 1.113578 |
| C131 | C137 | 1.535583 |
| C131 | H133 | 1.110046 |
| C131 | H132 | 1.113924 |
| C137 | H138 | 1.107538 |
| C137 | H139 | 1.107197 |
Solvation input
| CPCM Dielectric | -0.02370903Eh |
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 | -3381.72966429 | Eh |
| Nuclear Repulsion | 12571.51347999 | Eh |
| Electronic Energy | -15953.24314428 | Eh |
| One Electron Energy | -29737.04202532 | Eh |
| Two Electron Energy | 13783.79888104 | Eh |
| Potential Energy | -6672.31390288 | Eh |
| Kinetic Energy | 3290.58423859 | Eh |
| Virial Ratio | 2.02769886 | |
| MP2 Energy | -3387.01056654 | Eh |
| Dispersion correction | -0.144412952 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.52083 | -13.42914 | 3.09169 |
| y | 79.40629 | -75.50003 | 3.90626 |
| z | 57.12351 | -57.17934 | -0.05583 |
| μ [Debye] | 12.66329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3381.72966429 | Eh |
| CPCM Dielectric | -0.02370903 | Eh |
| Nuclear Repulsion | 12571.51347999 | Eh |
| MP2 Energy | -3387.01056654 | Eh |
| Dispersion correction | -0.144412952 | Eh |
Report data
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