GENERAL INFO
| Title: | /3p-sphos/3p-sphos-00-lpdoh2/3p-sphos-00-lpdoh2-orcasp 3p-sphos-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4100 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C52H74O8P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.014815 |
| Pd1 | P11 | 2.237415 |
| Pd1 | O2 | 2.080266 |
| Pd1 | O9 | 2.123880 |
| O2 | H3 | 0.979917 |
| O2 | Pd6 | 2.150195 |
| O4 | H5 | 0.980140 |
| Pd6 | O7 | 2.008627 |
| Pd6 | O9 | 2.115690 |
| Pd6 | P12 | 2.219201 |
| O7 | H8 | 0.979330 |
| O9 | H10 | 0.984165 |
| P11 | C30 | 1.886010 |
| P11 | C64 | 1.861463 |
| P11 | C110 | 1.847549 |
| P12 | C13 | 1.877295 |
| P12 | C81 | 1.845737 |
| P12 | C47 | 1.875966 |
| C13 | C14 | 1.545785 |
| C13 | H26 | 1.115960 |
| C13 | C27 | 1.543076 |
| C14 | H24 | 1.105963 |
| C14 | C15 | 1.534641 |
| C14 | H25 | 1.112185 |
| C15 | H16 | 1.110523 |
| C15 | H17 | 1.114037 |
| C15 | C18 | 1.531995 |
| C18 | H20 | 1.112609 |
| C18 | H19 | 1.110487 |
| C18 | C21 | 1.532611 |
| C21 | H22 | 1.114513 |
| C21 | H23 | 1.110394 |
| C21 | C27 | 1.534335 |
| C27 | H29 | 1.107217 |
| C27 | H28 | 1.112360 |
| C30 | H43 | 1.111763 |
| C30 | C44 | 1.536939 |
| C30 | C31 | 1.541253 |
| C31 | H42 | 1.111173 |
| C31 | C32 | 1.533644 |
| C31 | H41 | 1.106946 |
| C32 | H33 | 1.110338 |
| C32 | C35 | 1.534055 |
| C32 | H34 | 1.114723 |
| C35 | H37 | 1.113372 |
| C35 | H36 | 1.110652 |
| C35 | C38 | 1.534412 |
| C38 | H39 | 1.114152 |
| C38 | C44 | 1.538397 |
| C38 | H40 | 1.110531 |
| C44 | H45 | 1.111896 |
| C44 | H46 | 1.109048 |
| C47 | H60 | 1.111418 |
| C47 | C61 | 1.535344 |
| C47 | C48 | 1.536868 |
| C48 | C49 | 1.534340 |
| C48 | H58 | 1.107264 |
| C48 | H59 | 1.112832 |
| C49 | H50 | 1.110544 |
| C49 | H51 | 1.113034 |
| C49 | C52 | 1.533021 |
| C52 | H53 | 1.110333 |
| C52 | H54 | 1.113672 |
| C52 | C55 | 1.533175 |
| C55 | C61 | 1.537656 |
| C55 | H57 | 1.110340 |
| C55 | H56 | 1.113353 |
| C61 | H63 | 1.106957 |
| C61 | H62 | 1.113964 |
| C64 | C65 | 1.541152 |
| C64 | H77 | 1.114397 |
| C64 | C78 | 1.541261 |
| C65 | C66 | 1.534039 |
| C65 | H75 | 1.108929 |
| C65 | H76 | 1.109845 |
| C66 | H68 | 1.114584 |
| C66 | H67 | 1.110745 |
| C66 | C69 | 1.534062 |
| C69 | H70 | 1.110659 |
| C69 | C72 | 1.533750 |
| C69 | H71 | 1.112427 |
| C72 | H74 | 1.110683 |
| C72 | H73 | 1.114231 |
| C72 | C78 | 1.534562 |
| C78 | H80 | 1.111249 |
| C78 | H79 | 1.111474 |
| C81 | C82 | 1.414402 |
| C81 | C90 | 1.418638 |
| C82 | C83 | 1.398929 |
| C82 | H89 | 1.099861 |
| C83 | C85 | 1.403128 |
| C83 | H84 | 1.100456 |
| C85 | C87 | 1.398510 |
| C85 | H86 | 1.100621 |
| C87 | H88 | 1.100164 |
| C87 | C90 | 1.413737 |
| C90 | C91 | 1.496250 |
| C91 | C92 | 1.417739 |
| C91 | C104 | 1.416572 |
| C92 | O93 | 1.359441 |
| C92 | C98 | 1.410601 |
| O93 | C94 | 1.422314 |
| C94 | H95 | 1.110458 |
| C94 | H96 | 1.105973 |
| C94 | H97 | 1.112642 |
| C98 | C100 | 1.398504 |
| C98 | H99 | 1.095393 |
| C100 | H103 | 1.099985 |
| C100 | C101 | 1.402383 |
| C101 | C104 | 1.409614 |
| C101 | H102 | 1.097186 |
| C104 | O105 | 1.367245 |
| O105 | C106 | 1.419096 |
| C106 | H109 | 1.112314 |
| C106 | H107 | 1.112098 |
| C106 | H108 | 1.105450 |
| C110 | C111 | 1.413089 |
| C110 | C119 | 1.417763 |
| C111 | C112 | 1.400058 |
| C111 | H118 | 1.100203 |
| C112 | C114 | 1.403010 |
| C112 | H113 | 1.100605 |
| C114 | C116 | 1.399439 |
| C114 | H115 | 1.100691 |
| C116 | C119 | 1.411806 |
| C116 | H117 | 1.100133 |
| C119 | C120 | 1.493373 |
| C120 | C133 | 1.415897 |
| C120 | C121 | 1.417073 |
| C121 | C127 | 1.411481 |
| C121 | O122 | 1.357629 |
| O122 | C123 | 1.418992 |
| C123 | H124 | 1.105901 |
| C123 | H125 | 1.113325 |
| C123 | H126 | 1.110962 |
| C127 | C129 | 1.404216 |
| C127 | H128 | 1.096922 |
| C129 | H132 | 1.101277 |
| C129 | C130 | 1.401873 |
| C130 | C133 | 1.412317 |
| C130 | H131 | 1.096105 |
| C133 | O134 | 1.355357 |
| O134 | C135 | 1.423761 |
| C135 | H138 | 1.113033 |
| C135 | H137 | 1.105857 |
| C135 | H136 | 1.110810 |
Solvation input
| CPCM Dielectric | -0.02108235Eh |
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 | -3557.13422242 | Eh |
| Nuclear Repulsion | 13351.27648388 | Eh |
| Electronic Energy | -16908.41070630 | Eh |
| One Electron Energy | -31603.76387025 | Eh |
| Two Electron Energy | 14695.35316395 | Eh |
| Potential Energy | -6943.80982843 | Eh |
| Kinetic Energy | 3386.67560601 | Eh |
| Virial Ratio | 2.05033214 | |
| MP2 Energy | -3562.7086703 | Eh |
| Dispersion correction | -0.143947685 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.40970 | 6.24738 | 0.83768 |
| y | 13.79828 | -13.13310 | 0.66518 |
| z | -10.20231 | 9.87973 | -0.32258 |
| μ [Debye] | 2.83981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3557.13422242 | Eh |
| CPCM Dielectric | -0.02108235 | Eh |
| Nuclear Repulsion | 13351.27648388 | Eh |
| MP2 Energy | -3562.7086703 | Eh |
| Dispersion correction | -0.143947685 | Eh |
Report data
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