GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-85-c2dim/3m-cyjohnphos-85-c2dim-orcasp 3m-cyjohnphos-85-c2dim-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4212 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C68H78O2P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C60 | 1.991069 |
| Pd1 | O78 | 2.104341 |
| Pd1 | P4 | 2.248583 |
| Pd1 | O2 | 2.143474 |
| O2 | Pd77 | 2.102627 |
| O2 | H3 | 0.977252 |
| P4 | C35 | 1.873159 |
| P4 | C52 | 1.869558 |
| P4 | C11 | 1.856871 |
| H5 | C6 | 1.100151 |
| C6 | C9 | 1.400974 |
| C6 | C8 | 1.401325 |
| H7 | C8 | 1.097315 |
| C8 | C11 | 1.412330 |
| C9 | C12 | 1.400803 |
| C9 | H10 | 1.100450 |
| C11 | C13 | 1.426251 |
| C12 | C13 | 1.411411 |
| C12 | H14 | 1.100723 |
| C13 | C15 | 1.492359 |
| C15 | C22 | 1.410425 |
| C15 | C16 | 1.411679 |
| C16 | H17 | 1.100928 |
| C16 | C18 | 1.403807 |
| C18 | C23 | 1.404889 |
| C18 | H25 | 1.100747 |
| H19 | C21 | 1.098784 |
| H20 | C22 | 1.100758 |
| C21 | C23 | 1.404084 |
| C21 | C22 | 1.402464 |
| C23 | H24 | 1.100858 |
| H26 | C29 | 1.110216 |
| H27 | C30 | 1.108625 |
| H28 | C30 | 1.111909 |
| C29 | C32 | 1.533969 |
| C29 | H31 | 1.113410 |
| C29 | C30 | 1.535212 |
| C30 | C35 | 1.540447 |
| C32 | H34 | 1.110426 |
| C32 | H33 | 1.113877 |
| C32 | C37 | 1.534365 |
| C35 | C38 | 1.537828 |
| C35 | H36 | 1.111872 |
| C37 | C38 | 1.536777 |
| C37 | H41 | 1.110607 |
| C37 | H40 | 1.112792 |
| C38 | H39 | 1.109989 |
| C38 | H42 | 1.108506 |
| H43 | C46 | 1.110385 |
| H44 | C47 | 1.108927 |
| H45 | C47 | 1.111406 |
| C46 | C47 | 1.536847 |
| C46 | C49 | 1.534456 |
| C46 | H48 | 1.113604 |
| C47 | C52 | 1.537678 |
| C49 | H50 | 1.113611 |
| C49 | H51 | 1.110312 |
| C49 | C54 | 1.534780 |
| C52 | H53 | 1.114508 |
| C52 | C55 | 1.542173 |
| C54 | H58 | 1.110177 |
| C54 | H57 | 1.113351 |
| C54 | C55 | 1.534272 |
| C55 | H56 | 1.110044 |
| C55 | H59 | 1.109264 |
| C60 | C62 | 1.433356 |
| C60 | C61 | 1.395069 |
| C61 | C65 | 1.427054 |
| C61 | H72 | 1.101424 |
| C62 | C63 | 1.388345 |
| C62 | H70 | 1.101116 |
| C63 | C64 | 1.426400 |
| C63 | H71 | 1.102457 |
| C64 | C69 | 1.425301 |
| C64 | C65 | 1.442795 |
| C65 | C66 | 1.427206 |
| C66 | H75 | 1.101848 |
| C66 | C67 | 1.387714 |
| C67 | H76 | 1.100995 |
| C67 | C68 | 1.421953 |
| C68 | H73 | 1.100730 |
| C68 | C69 | 1.388146 |
| C69 | H74 | 1.101829 |
| Pd77 | C136 | 1.991293 |
| Pd77 | P80 | 2.248764 |
| Pd77 | O78 | 2.144749 |
| O78 | H79 | 0.977323 |
| P80 | C87 | 1.856520 |
| P80 | C128 | 1.870021 |
| P80 | C111 | 1.872564 |
| H81 | C82 | 1.100166 |
| C82 | C85 | 1.400996 |
| C82 | C84 | 1.401380 |
| H83 | C84 | 1.097338 |
| C84 | C87 | 1.412247 |
| C85 | H86 | 1.100459 |
| C85 | C88 | 1.400900 |
| C87 | C89 | 1.426233 |
| C88 | H90 | 1.100723 |
| C88 | C89 | 1.411300 |
| C89 | C91 | 1.492523 |
| C91 | C92 | 1.411672 |
| C91 | C98 | 1.410486 |
| C92 | C94 | 1.403800 |
| C92 | H93 | 1.100911 |
| C94 | C99 | 1.404917 |
| C94 | H101 | 1.100739 |
| H95 | C97 | 1.098816 |
| H96 | C98 | 1.100557 |
| C97 | C99 | 1.404039 |
| C97 | C98 | 1.402605 |
| C99 | H100 | 1.100858 |
| H102 | C105 | 1.110205 |
| H103 | C106 | 1.108784 |
| H104 | C106 | 1.111914 |
| C105 | H107 | 1.113400 |
| C105 | C108 | 1.534036 |
| C105 | C106 | 1.535211 |
| C106 | C111 | 1.540414 |
| C108 | C113 | 1.534405 |
| C108 | H109 | 1.113881 |
| C108 | H110 | 1.110436 |
| C111 | C114 | 1.537776 |
| C111 | H112 | 1.111859 |
| C113 | C114 | 1.536624 |
| C113 | H117 | 1.110606 |
| C113 | H116 | 1.112807 |
| C114 | H118 | 1.108600 |
| C114 | H115 | 1.110048 |
| H119 | C122 | 1.110401 |
| H120 | C123 | 1.108983 |
| H121 | C123 | 1.111478 |
| C122 | C123 | 1.537135 |
| C122 | C125 | 1.534641 |
| C122 | H124 | 1.113613 |
| C123 | C128 | 1.537830 |
| C125 | H126 | 1.113604 |
| C125 | H127 | 1.110308 |
| C125 | C130 | 1.534654 |
| C128 | H129 | 1.114511 |
| C128 | C131 | 1.542202 |
| C130 | H134 | 1.110178 |
| C130 | H133 | 1.113359 |
| C130 | C131 | 1.533900 |
| C131 | H132 | 1.110111 |
| C131 | H135 | 1.109208 |
| C136 | C138 | 1.433483 |
| C136 | C137 | 1.395121 |
| C137 | H148 | 1.101370 |
| C137 | C141 | 1.427070 |
| C138 | C139 | 1.388335 |
| C138 | H146 | 1.101107 |
| C139 | H147 | 1.102460 |
| C139 | C140 | 1.426355 |
| C140 | C145 | 1.425270 |
| C140 | C141 | 1.442764 |
| C141 | C142 | 1.427202 |
| C142 | H151 | 1.101841 |
| C142 | C143 | 1.387721 |
| C143 | H152 | 1.101001 |
| C143 | C144 | 1.421960 |
| C144 | C145 | 1.388172 |
| C144 | H149 | 1.100727 |
| C145 | H150 | 1.101825 |
Solvation input
| CPCM Dielectric | -0.02421425Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3717.08998670 | Eh |
| Nuclear Repulsion | 14920.80421991 | Eh |
| Electronic Energy | -18637.89420661 | Eh |
| One Electron Energy | -34934.22082629 | Eh |
| Two Electron Energy | 16296.32661968 | Eh |
| Potential Energy | -7262.26292670 | Eh |
| Kinetic Energy | 3545.17294000 | Eh |
| Virial Ratio | 2.04849328 | |
| MP2 Energy | -3723.12217665 | Eh |
| Dispersion correction | -0.163871202 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.97269 | 7.93031 | -0.04238 |
| y | 1.31933 | -1.30943 | 0.00990 |
| z | -45.01103 | 44.68926 | -0.32177 |
| μ [Debye] | 0.82532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3717.0899867 | Eh |
| CPCM Dielectric | -0.02421425 | Eh |
| Nuclear Repulsion | 14920.80421991 | Eh |
| MP2 Energy | -3723.12217665 | Eh |
| Dispersion correction | -0.163871202 | Eh |
Report data
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