GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome20-ts-t3-t4/3e-pcy3-6ome20-ts-t3-t4-orcasp 3e_pcy3_6ome20_ts_t3_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5712 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.940176 |
| Pd1 | O4 | 2.135431 |
| Pd1 | C7 | 2.191332 |
| Pd1 | O2 | 1.999120 |
| Pd1 | P23 | 2.292141 |
| O2 | H3 | 0.977780 |
| O4 | H5 | 1.274143 |
| O4 | H6 | 0.978667 |
| H5 | C7 | 1.398871 |
| C7 | C9 | 1.436923 |
| C7 | C8 | 1.400009 |
| C8 | H19 | 1.103795 |
| C8 | C12 | 1.424054 |
| C9 | C10 | 1.383547 |
| C9 | H17 | 1.101963 |
| C10 | H18 | 1.101678 |
| C10 | C11 | 1.431240 |
| C11 | C12 | 1.446305 |
| C11 | C16 | 1.416424 |
| C12 | C13 | 1.423412 |
| C13 | C14 | 1.387075 |
| C13 | H21 | 1.101476 |
| C14 | H22 | 1.098063 |
| C14 | C15 | 1.427711 |
| C15 | C16 | 1.396958 |
| C15 | O75 | 1.361166 |
| C16 | H20 | 1.099941 |
| P23 | C41 | 1.876321 |
| P23 | C24 | 1.894327 |
| P23 | C58 | 1.869165 |
| C24 | C25 | 1.541529 |
| C24 | H37 | 1.112473 |
| C24 | C38 | 1.549401 |
| C25 | H35 | 1.114476 |
| C25 | H36 | 1.108608 |
| C25 | C26 | 1.533478 |
| C26 | H28 | 1.110387 |
| C26 | C29 | 1.533845 |
| C26 | H27 | 1.114188 |
| C29 | H31 | 1.110014 |
| C29 | C32 | 1.531844 |
| C29 | H30 | 1.114933 |
| C32 | H33 | 1.110290 |
| C32 | H34 | 1.115049 |
| C32 | C38 | 1.534242 |
| C38 | H40 | 1.113786 |
| C38 | H39 | 1.108033 |
| C41 | C54 | 1.542573 |
| C41 | C42 | 1.540963 |
| C41 | H57 | 1.114582 |
| C42 | C45 | 1.534331 |
| C42 | H44 | 1.108129 |
| C42 | H43 | 1.113296 |
| C45 | C47 | 1.531866 |
| C45 | H53 | 1.113540 |
| C45 | H46 | 1.110337 |
| C47 | H49 | 1.110167 |
| C47 | H48 | 1.113706 |
| C47 | C50 | 1.532164 |
| C50 | H51 | 1.110088 |
| C50 | H52 | 1.113919 |
| C50 | C54 | 1.535075 |
| C54 | H55 | 1.111803 |
| C54 | H56 | 1.108212 |
| C58 | C72 | 1.538589 |
| C58 | H71 | 1.111641 |
| C58 | C59 | 1.541367 |
| C59 | C62 | 1.534710 |
| C59 | H60 | 1.108582 |
| C59 | H61 | 1.111449 |
| C62 | C65 | 1.534036 |
| C62 | H64 | 1.113346 |
| C62 | H63 | 1.110432 |
| C65 | H66 | 1.113967 |
| C65 | H70 | 1.110468 |
| C65 | C67 | 1.533874 |
| C67 | C72 | 1.536306 |
| C67 | H68 | 1.113321 |
| C67 | H69 | 1.110574 |
| C72 | H74 | 1.110896 |
| C72 | H73 | 1.112560 |
| O75 | C76 | 1.414769 |
| C76 | H78 | 1.105858 |
| C76 | H79 | 1.113248 |
| C76 | H77 | 1.113248 |
Solvation input
| CPCM Dielectric | -0.01342933Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1822.17904235 | Eh |
| Nuclear Repulsion | 4337.49413548 | Eh |
| Electronic Energy | -6159.67317783 | Eh |
| One Electron Energy | -11177.98821547 | Eh |
| Two Electron Energy | 5018.31503764 | Eh |
| Potential Energy | -3558.74427795 | Eh |
| Kinetic Energy | 1736.56523560 | Eh |
| Virial Ratio | 2.04930066 | |
| MP2 Energy | -1825.11432117 | Eh |
| Dispersion correction | -0.065780538 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.07152 | -28.20367 | 0.86784 |
| y | -36.00396 | 36.18034 | 0.17638 |
| z | -33.18824 | 31.62958 | -1.55866 |
| μ [Debye] | 4.55661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1822.17904235 | Eh |
| CPCM Dielectric | -0.01342933 | Eh |
| Nuclear Repulsion | 4337.49413548 | Eh |
| MP2 Energy | -1825.11432117 | Eh |
| Dispersion correction | -0.065780538 | Eh |
Report data
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