GENERAL INFO
| Title: | /3q-ruphos/3q-ruphos-00-lpdoh2/3q-ruphos-00-lpdoh2-orcasp 3q-ruphos-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4046 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C60H90O8P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P11 | 2.247230 |
| Pd1 | O4 | 2.013909 |
| Pd1 | O2 | 2.105105 |
| Pd1 | O9 | 2.132158 |
| O2 | H3 | 0.979112 |
| O2 | Pd6 | 2.166000 |
| O4 | H5 | 0.980635 |
| Pd6 | O7 | 2.015301 |
| Pd6 | P12 | 2.233373 |
| Pd6 | O9 | 2.097571 |
| O7 | H8 | 0.979574 |
| O9 | H10 | 0.985529 |
| P11 | C64 | 1.876754 |
| P11 | C30 | 1.887439 |
| P11 | C122 | 1.853244 |
| P12 | C13 | 1.876611 |
| P12 | C47 | 1.887880 |
| P12 | C81 | 1.848745 |
| C13 | H26 | 1.116012 |
| C13 | C14 | 1.540154 |
| C13 | C27 | 1.539550 |
| C14 | H25 | 1.110348 |
| C14 | C15 | 1.535381 |
| C14 | H24 | 1.108531 |
| C15 | H17 | 1.114102 |
| C15 | H16 | 1.110528 |
| C15 | C18 | 1.532242 |
| C18 | H19 | 1.110592 |
| C18 | H20 | 1.112762 |
| C18 | C21 | 1.532648 |
| C21 | C27 | 1.532944 |
| C21 | H22 | 1.114395 |
| C21 | H23 | 1.111657 |
| C27 | H28 | 1.109912 |
| C27 | H29 | 1.107434 |
| C30 | H43 | 1.115903 |
| C30 | C44 | 1.539060 |
| C30 | C31 | 1.539948 |
| C31 | H41 | 1.108118 |
| C31 | H42 | 1.110063 |
| C31 | C32 | 1.534844 |
| C32 | H33 | 1.111336 |
| C32 | C35 | 1.532677 |
| C32 | H34 | 1.113943 |
| C35 | H36 | 1.110662 |
| C35 | H37 | 1.113247 |
| C35 | C38 | 1.532734 |
| C38 | H39 | 1.113935 |
| C38 | H40 | 1.111348 |
| C38 | C44 | 1.533703 |
| C44 | H46 | 1.106819 |
| C44 | H45 | 1.108212 |
| C47 | C48 | 1.542931 |
| C47 | H60 | 1.115875 |
| C47 | C61 | 1.540905 |
| C48 | C49 | 1.534411 |
| C48 | H59 | 1.108163 |
| C48 | H58 | 1.107234 |
| C49 | H50 | 1.110678 |
| C49 | C52 | 1.532806 |
| C49 | H51 | 1.114324 |
| C52 | H54 | 1.113449 |
| C52 | H53 | 1.110423 |
| C52 | C55 | 1.531857 |
| C55 | H57 | 1.111636 |
| C55 | H56 | 1.114022 |
| C55 | C61 | 1.534199 |
| C61 | H62 | 1.108909 |
| C61 | H63 | 1.107344 |
| C64 | C78 | 1.541353 |
| C64 | H77 | 1.115431 |
| C64 | C65 | 1.539852 |
| C65 | C66 | 1.533146 |
| C65 | H75 | 1.108217 |
| C65 | H76 | 1.107263 |
| C66 | C69 | 1.532781 |
| C66 | H67 | 1.110734 |
| C66 | H68 | 1.114729 |
| C69 | H71 | 1.112369 |
| C69 | C72 | 1.532380 |
| C69 | H70 | 1.110759 |
| C72 | H73 | 1.114516 |
| C72 | H74 | 1.110899 |
| C72 | C78 | 1.535291 |
| C78 | H79 | 1.110217 |
| C78 | H80 | 1.108640 |
| C81 | C90 | 1.414901 |
| C81 | C82 | 1.414235 |
| C82 | H89 | 1.101072 |
| C82 | C83 | 1.398675 |
| C83 | C85 | 1.403769 |
| C83 | H84 | 1.100532 |
| C85 | C87 | 1.398736 |
| C85 | H86 | 1.100694 |
| C87 | H88 | 1.100540 |
| C87 | C90 | 1.413992 |
| C90 | C91 | 1.496082 |
| C91 | C110 | 1.420472 |
| C91 | C92 | 1.413433 |
| C92 | C104 | 1.407792 |
| C92 | O93 | 1.373299 |
| O93 | C94 | 1.455999 |
| C94 | H103 | 1.112899 |
| C94 | C95 | 1.523840 |
| C94 | C99 | 1.525002 |
| C95 | H96 | 1.107301 |
| C95 | H97 | 1.107984 |
| C95 | H98 | 1.109078 |
| C99 | H100 | 1.108692 |
| C99 | H101 | 1.108293 |
| C99 | H102 | 1.106820 |
| C104 | H105 | 1.095738 |
| C104 | C106 | 1.398030 |
| C106 | H109 | 1.099587 |
| C106 | C107 | 1.401897 |
| C107 | C110 | 1.410378 |
| C107 | H108 | 1.096871 |
| C110 | O111 | 1.359274 |
| O111 | C112 | 1.440388 |
| C112 | H117 | 1.114699 |
| C112 | C118 | 1.528633 |
| C112 | C113 | 1.524158 |
| C113 | H114 | 1.108609 |
| C113 | H116 | 1.107135 |
| C113 | H115 | 1.107694 |
| C118 | H119 | 1.106497 |
| C118 | H120 | 1.108526 |
| C118 | H121 | 1.107172 |
| C122 | C123 | 1.414769 |
| C122 | C131 | 1.416184 |
| C123 | H130 | 1.100253 |
| C123 | C124 | 1.398673 |
| C124 | C126 | 1.403183 |
| C124 | H125 | 1.100605 |
| C126 | H127 | 1.100716 |
| C126 | C128 | 1.397999 |
| C128 | C131 | 1.414058 |
| C128 | H129 | 1.100307 |
| C131 | C132 | 1.493852 |
| C132 | C151 | 1.419194 |
| C132 | C133 | 1.418420 |
| C133 | C145 | 1.411560 |
| C133 | O134 | 1.357413 |
| O134 | C135 | 1.443335 |
| C135 | H144 | 1.113263 |
| C135 | C136 | 1.527584 |
| C135 | C140 | 1.520862 |
| C136 | H137 | 1.108856 |
| C136 | H139 | 1.108660 |
| C136 | H138 | 1.107979 |
| C140 | H141 | 1.108793 |
| C140 | H142 | 1.108337 |
| C140 | H143 | 1.108287 |
| C145 | H146 | 1.095408 |
| C145 | C147 | 1.398249 |
| C147 | C148 | 1.399019 |
| C147 | H150 | 1.098179 |
| C148 | C151 | 1.409848 |
| C148 | H149 | 1.095318 |
| C151 | O152 | 1.365804 |
| O152 | C153 | 1.443331 |
| C153 | C154 | 1.524347 |
| C153 | H158 | 1.114340 |
| C153 | C159 | 1.528716 |
| C154 | H157 | 1.107706 |
| C154 | H156 | 1.109048 |
| C154 | H155 | 1.107330 |
| C159 | H161 | 1.109293 |
| C159 | H162 | 1.110896 |
| C159 | H160 | 1.109209 |
Solvation input
| CPCM Dielectric | -0.02087299Eh |
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 | -3870.57971139 | Eh |
| Nuclear Repulsion | 16177.07229350 | Eh |
| Electronic Energy | -20047.65200489 | Eh |
| One Electron Energy | -37672.20713158 | Eh |
| Two Electron Energy | 17624.55512669 | Eh |
| Potential Energy | -7569.23649408 | Eh |
| Kinetic Energy | 3698.65678269 | Eh |
| Virial Ratio | 2.04648253 | |
| MP2 Energy | -3876.8018905 | Eh |
| Dispersion correction | -0.162460796 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.08514 | -14.83150 | 1.25364 |
| y | 32.55233 | -31.96044 | 0.59189 |
| z | -10.45787 | 11.05519 | 0.59731 |
| μ [Debye] | 3.83696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3870.57971139 | Eh |
| CPCM Dielectric | -0.02087299 | Eh |
| Nuclear Repulsion | 16177.0722935 | Eh |
| MP2 Energy | -3876.8018905 | Eh |
| Dispersion correction | -0.162460796 | Eh |
Report data
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