GENERAL INFO
| Title: | /3b-potol3/3b-potol3-19-t3/3b-potol3-19-t3-orcasp 3b-potol3-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5048 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.011874 |
| Pd1 | O4 | 2.195841 |
| Pd1 | O2 | 1.981665 |
| Pd1 | P24 | 2.409021 |
| O2 | H3 | 0.977152 |
| O4 | H5 | 0.980779 |
| O4 | H6 | 0.984945 |
| C7 | C8 | 1.397005 |
| C7 | C9 | 1.432048 |
| C8 | H19 | 1.103992 |
| C8 | C12 | 1.429874 |
| C9 | C10 | 1.387646 |
| C9 | H17 | 1.101542 |
| C10 | C11 | 1.426101 |
| C10 | H18 | 1.102461 |
| C11 | C16 | 1.425578 |
| C11 | C12 | 1.442973 |
| C12 | C13 | 1.426495 |
| C13 | H22 | 1.101814 |
| C13 | C14 | 1.387441 |
| C14 | C15 | 1.421562 |
| C14 | H23 | 1.100910 |
| C15 | H20 | 1.100680 |
| C15 | C16 | 1.387531 |
| C16 | H21 | 1.101663 |
| P24 | C25 | 1.842143 |
| P24 | C53 | 1.844035 |
| P24 | C39 | 1.848908 |
| C25 | C26 | 1.425928 |
| C25 | C37 | 1.410430 |
| C26 | C31 | 1.409862 |
| C26 | C27 | 1.505178 |
| C27 | H29 | 1.115393 |
| C27 | H28 | 1.106505 |
| C27 | H30 | 1.109005 |
| C31 | H32 | 1.101459 |
| C31 | C33 | 1.401705 |
| C33 | C35 | 1.401470 |
| C33 | H34 | 1.100640 |
| C35 | H36 | 1.100322 |
| C35 | C37 | 1.401354 |
| C37 | H38 | 1.099696 |
| C39 | C48 | 1.429172 |
| C39 | C40 | 1.409851 |
| C40 | H41 | 1.100690 |
| C40 | C42 | 1.401344 |
| C42 | H43 | 1.100413 |
| C42 | C44 | 1.402576 |
| C44 | H47 | 1.100354 |
| C44 | C45 | 1.402199 |
| C45 | C48 | 1.413086 |
| C45 | H46 | 1.101807 |
| C48 | C49 | 1.508981 |
| C49 | H52 | 1.109852 |
| C49 | H51 | 1.114912 |
| C49 | H50 | 1.107015 |
| C53 | C62 | 1.424895 |
| C53 | C54 | 1.413354 |
| C54 | H55 | 1.108455 |
| C54 | C56 | 1.402015 |
| C56 | C58 | 1.401521 |
| C56 | H57 | 1.100596 |
| C58 | H61 | 1.101041 |
| C58 | C59 | 1.401963 |
| C59 | C62 | 1.410870 |
| C59 | H60 | 1.101789 |
| C62 | C63 | 1.509065 |
| C63 | H65 | 1.106480 |
| C63 | H66 | 1.109904 |
| C63 | H64 | 1.107257 |
Solvation input
| CPCM Dielectric | -0.01847111Eh |
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 | -1814.85259389 | Eh |
| Nuclear Repulsion | 4143.98115952 | Eh |
| Electronic Energy | -5958.83375341 | Eh |
| One Electron Energy | -10779.36176728 | Eh |
| Two Electron Energy | 4820.52801388 | Eh |
| Potential Energy | -3544.04077508 | Eh |
| Kinetic Energy | 1729.18818119 | Eh |
| Virial Ratio | 2.04954025 | |
| MP2 Energy | -1817.69842935 | Eh |
| Dispersion correction | -0.065233631 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.55749 | -59.17276 | 2.38474 |
| y | -9.71137 | 9.37178 | -0.33959 |
| z | 24.03829 | -21.77833 | 2.25997 |
| μ [Debye] | 8.39553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1814.85259389 | Eh |
| CPCM Dielectric | -0.01847111 | Eh |
| Nuclear Repulsion | 4143.98115952 | Eh |
| MP2 Energy | -1817.69842935 | Eh |
| Dispersion correction | -0.065233631 | Eh |
Report data
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