GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-43-t3-lig 9f-pcpr3-43-t3-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/367 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H40O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P23 | 2.375420 |
| Pd1 | O2 | 1.994109 |
| Pd1 | O4 | 2.177960 |
| Pd1 | C6 | 2.027387 |
| O2 | H3 | 0.977147 |
| O4 | H73 | 0.980835 |
| O4 | H5 | 1.022392 |
| C6 | C8 | 1.432421 |
| C6 | C7 | 1.395209 |
| C7 | C11 | 1.427805 |
| C7 | H18 | 1.103236 |
| C8 | C9 | 1.389085 |
| C8 | H16 | 1.100545 |
| C9 | H17 | 1.102887 |
| C9 | C10 | 1.426175 |
| C10 | C11 | 1.442848 |
| C10 | C15 | 1.425467 |
| C11 | C12 | 1.426748 |
| C12 | C13 | 1.387486 |
| C12 | H21 | 1.101725 |
| C13 | H22 | 1.101016 |
| C13 | C14 | 1.421867 |
| C14 | H19 | 1.100841 |
| C14 | C15 | 1.387800 |
| C15 | H20 | 1.101914 |
| P23 | C40 | 1.824526 |
| P23 | C32 | 1.822708 |
| P23 | C24 | 1.845882 |
| C24 | H31 | 1.104902 |
| C24 | C28 | 1.510535 |
| C24 | C25 | 1.525639 |
| C25 | H27 | 1.102169 |
| C25 | C28 | 1.507995 |
| C25 | H26 | 1.102370 |
| C28 | H29 | 1.101293 |
| C28 | H30 | 1.101004 |
| C32 | C37 | 1.521711 |
| C32 | H33 | 1.104204 |
| C32 | C34 | 1.521560 |
| C34 | C37 | 1.500632 |
| C34 | H36 | 1.103444 |
| C34 | H35 | 1.101315 |
| C37 | H39 | 1.107108 |
| C37 | H38 | 1.100891 |
| C40 | C42 | 1.519753 |
| C40 | H41 | 1.104417 |
| C40 | C45 | 1.517909 |
| C42 | H43 | 1.102238 |
| C42 | C45 | 1.503498 |
| C42 | H44 | 1.101520 |
| C45 | H47 | 1.101052 |
| C45 | H46 | 1.105539 |
| P48 | C57 | 1.826021 |
| P48 | C65 | 1.830343 |
| P48 | C49 | 1.842220 |
| C49 | C50 | 1.513259 |
| C49 | C53 | 1.515837 |
| C49 | H56 | 1.104260 |
| C50 | H51 | 1.101389 |
| C50 | C53 | 1.509702 |
| C50 | H52 | 1.101526 |
| C53 | H55 | 1.102005 |
| C53 | H54 | 1.101831 |
| C57 | H58 | 1.104784 |
| C57 | C59 | 1.521073 |
| C57 | C62 | 1.518376 |
| C59 | H60 | 1.100952 |
| C59 | C62 | 1.500279 |
| C59 | H61 | 1.103735 |
| C62 | H63 | 1.100697 |
| C62 | H64 | 1.101740 |
| C65 | C67 | 1.520779 |
| C65 | C70 | 1.519915 |
| C65 | H66 | 1.104328 |
| C67 | H69 | 1.101003 |
| C67 | H68 | 1.102653 |
| C67 | C70 | 1.502122 |
| C70 | H72 | 1.100606 |
| C70 | H71 | 1.102961 |
Solvation input
| CPCM Dielectric | -0.01829833Eh |
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 | -2047.09302746 | Eh |
| Nuclear Repulsion | 4358.03471174 | Eh |
| Electronic Energy | -6405.12773920 | Eh |
| One Electron Energy | -11533.69346550 | Eh |
| Two Electron Energy | 5128.56572630 | Eh |
| Potential Energy | -4008.55981683 | Eh |
| Kinetic Energy | 1961.46678937 | Eh |
| Virial Ratio | 2.04365419 | |
| MP2 Energy | -2049.8823527 | Eh |
| Dispersion correction | -0.063757715 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.05380 | -35.11168 | -2.05788 |
| y | 89.87509 | -86.28637 | 3.58871 |
| z | 42.02579 | -42.02232 | 0.00346 |
| μ [Debye] | 10.51510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2047.09302746 | Eh |
| CPCM Dielectric | -0.01829833 | Eh |
| Nuclear Repulsion | 4358.03471174 | Eh |
| MP2 Energy | -2049.8823527 | Eh |
| Dispersion correction | -0.063757715 | Eh |
Report data
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