GENERAL INFO
| Title: | /3o-davephos/3o-davephos-00-lpdoh2/3o-davephos-00-lpdoh2-orcasp 3o-davephos-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4154 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C52H76N2O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.995403 |
| Pd1 | P11 | 2.250872 |
| Pd1 | O2 | 2.111495 |
| Pd1 | O9 | 2.145861 |
| O2 | H3 | 0.979921 |
| O2 | Pd6 | 2.144415 |
| O4 | H5 | 0.979787 |
| Pd6 | O7 | 2.016418 |
| Pd6 | P12 | 2.240244 |
| Pd6 | O9 | 2.112827 |
| O7 | H8 | 0.978151 |
| O9 | H10 | 0.982064 |
| P11 | C110 | 1.861578 |
| P11 | C64 | 1.869733 |
| P11 | C30 | 1.872194 |
| P12 | C13 | 1.883276 |
| P12 | C81 | 1.860320 |
| P12 | C47 | 1.886041 |
| C13 | C14 | 1.541618 |
| C13 | H26 | 1.115687 |
| C13 | C27 | 1.543052 |
| C14 | C15 | 1.534715 |
| C14 | H24 | 1.107178 |
| C14 | H25 | 1.109099 |
| C15 | H16 | 1.110972 |
| C15 | H17 | 1.114248 |
| C15 | C18 | 1.531751 |
| C18 | H20 | 1.112724 |
| C18 | C21 | 1.532434 |
| C18 | H19 | 1.110627 |
| C21 | H23 | 1.110563 |
| C21 | C27 | 1.534140 |
| C21 | H22 | 1.114685 |
| C27 | H29 | 1.108133 |
| C27 | H28 | 1.111044 |
| C30 | C31 | 1.538374 |
| C30 | H43 | 1.112849 |
| C30 | C44 | 1.539042 |
| C31 | C32 | 1.534599 |
| C31 | H41 | 1.109384 |
| C31 | H42 | 1.111679 |
| C32 | H33 | 1.110477 |
| C32 | H34 | 1.113819 |
| C32 | C35 | 1.533421 |
| C35 | C38 | 1.533622 |
| C35 | H37 | 1.112649 |
| C35 | H36 | 1.110184 |
| C38 | H39 | 1.113894 |
| C38 | C44 | 1.534637 |
| C38 | H40 | 1.110736 |
| C44 | H45 | 1.111947 |
| C44 | H46 | 1.110071 |
| C47 | C48 | 1.540729 |
| C47 | H60 | 1.116129 |
| C47 | C61 | 1.541346 |
| C48 | H58 | 1.108223 |
| C48 | C49 | 1.534225 |
| C48 | H59 | 1.109494 |
| C49 | H50 | 1.110536 |
| C49 | H51 | 1.114119 |
| C49 | C52 | 1.532377 |
| C52 | C55 | 1.531794 |
| C52 | H53 | 1.110409 |
| C52 | H54 | 1.112789 |
| C55 | H56 | 1.114195 |
| C55 | C61 | 1.534799 |
| C55 | H57 | 1.110704 |
| C61 | H62 | 1.110156 |
| C61 | H63 | 1.106361 |
| C64 | C78 | 1.538408 |
| C64 | H77 | 1.113472 |
| C64 | C65 | 1.536632 |
| C65 | H76 | 1.111651 |
| C65 | H75 | 1.109803 |
| C65 | C66 | 1.537246 |
| C66 | C69 | 1.533155 |
| C66 | H68 | 1.112966 |
| C66 | H67 | 1.110623 |
| C69 | H71 | 1.113818 |
| C69 | C72 | 1.532806 |
| C69 | H70 | 1.110471 |
| C72 | H74 | 1.110374 |
| C72 | H73 | 1.112394 |
| C72 | C78 | 1.534983 |
| C78 | H80 | 1.107063 |
| C78 | H79 | 1.114007 |
| C81 | C90 | 1.421604 |
| C81 | C82 | 1.415340 |
| C82 | C83 | 1.399059 |
| C82 | H89 | 1.099811 |
| C83 | C85 | 1.402475 |
| C83 | H84 | 1.100420 |
| C85 | H86 | 1.100602 |
| C85 | C87 | 1.398598 |
| C87 | H88 | 1.100626 |
| C87 | C90 | 1.416087 |
| C90 | C91 | 1.501167 |
| C91 | C100 | 1.439198 |
| C91 | C92 | 1.412101 |
| C92 | C94 | 1.401202 |
| C92 | H93 | 1.100318 |
| C94 | H95 | 1.098929 |
| C94 | C96 | 1.403589 |
| C96 | H97 | 1.099699 |
| C96 | C98 | 1.394548 |
| C98 | C100 | 1.428527 |
| C98 | H99 | 1.095302 |
| C100 | N101 | 1.382262 |
| N101 | C106 | 1.450466 |
| N101 | C102 | 1.452287 |
| C102 | H105 | 1.105391 |
| C102 | H104 | 1.116671 |
| C102 | H103 | 1.111444 |
| C106 | H109 | 1.105266 |
| C106 | H108 | 1.110802 |
| C106 | H107 | 1.107501 |
| C110 | C119 | 1.424546 |
| C110 | C111 | 1.417207 |
| C111 | H118 | 1.098273 |
| C111 | C112 | 1.398588 |
| C112 | H113 | 1.100425 |
| C112 | C114 | 1.403884 |
| C114 | C116 | 1.396251 |
| C114 | H115 | 1.100693 |
| C116 | C119 | 1.416850 |
| C116 | H117 | 1.099554 |
| C119 | C120 | 1.489565 |
| C120 | C129 | 1.436385 |
| C120 | C121 | 1.409800 |
| C121 | H122 | 1.096893 |
| C121 | C123 | 1.400077 |
| C123 | C125 | 1.399884 |
| C123 | H124 | 1.099270 |
| C125 | H126 | 1.099592 |
| C125 | C127 | 1.397945 |
| C127 | C129 | 1.419651 |
| C127 | H128 | 1.095186 |
| C129 | N130 | 1.407453 |
| N130 | C135 | 1.457060 |
| N130 | C131 | 1.452338 |
| C131 | H133 | 1.108376 |
| C131 | H132 | 1.107522 |
| C131 | H134 | 1.117989 |
| C135 | H137 | 1.116685 |
| C135 | H138 | 1.101131 |
| C135 | H136 | 1.110967 |
Solvation input
| CPCM Dielectric | -0.01920645Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3367.29210627 | Eh |
| Nuclear Repulsion | 12528.95318650 | Eh |
| Electronic Energy | -15896.24529277 | Eh |
| One Electron Energy | -29694.85417484 | Eh |
| Two Electron Energy | 13798.60888207 | Eh |
| Potential Energy | -6564.51431706 | Eh |
| Kinetic Energy | 3197.22221079 | Eh |
| Virial Ratio | 2.05319302 | |
| MP2 Energy | -3372.64558868 | Eh |
| Dispersion correction | -0.144736163 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.85538 | 3.11889 | 0.26352 |
| y | 34.77405 | -34.11707 | 0.65699 |
| z | 20.73099 | -19.59240 | 1.13859 |
| μ [Debye] | 3.40776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3367.29210627 | Eh |
| CPCM Dielectric | -0.01920645 | Eh |
| Nuclear Repulsion | 12528.9531865 | Eh |
| MP2 Energy | -3372.64558868 | Eh |
| Dispersion correction | -0.144736163 | Eh |
Report data
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