GENERAL INFO
| Title: | /3b-potol3/3b-potol3-20-ts-t3-t4/3b-potol3-20-ts-t3-t4-orcasp 3b-potol3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5046 |
| 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 | H5 | 1.941541 |
| Pd1 | O4 | 2.117550 |
| Pd1 | C7 | 2.197886 |
| Pd1 | O2 | 1.993252 |
| Pd1 | P24 | 2.294331 |
| O2 | H3 | 0.978170 |
| O4 | H5 | 1.302956 |
| O4 | H6 | 0.979110 |
| H5 | C7 | 1.370201 |
| C7 | C9 | 1.434489 |
| C7 | C8 | 1.400066 |
| C8 | C12 | 1.424919 |
| C8 | H19 | 1.103042 |
| C9 | H17 | 1.102093 |
| C9 | C10 | 1.384819 |
| C10 | H18 | 1.101858 |
| C10 | C11 | 1.428511 |
| C11 | C16 | 1.424849 |
| C11 | C12 | 1.444504 |
| C12 | C13 | 1.426672 |
| C13 | H22 | 1.101369 |
| C13 | C14 | 1.386629 |
| C14 | C15 | 1.421699 |
| C14 | H23 | 1.100552 |
| C15 | C16 | 1.387863 |
| C15 | H20 | 1.100729 |
| C16 | H21 | 1.101340 |
| P24 | C39 | 1.837666 |
| P24 | C53 | 1.843663 |
| P24 | C25 | 1.839854 |
| C25 | C37 | 1.410108 |
| C25 | C26 | 1.425587 |
| C26 | C31 | 1.409409 |
| C26 | C27 | 1.505572 |
| C27 | H29 | 1.115020 |
| C27 | H28 | 1.106612 |
| C27 | H30 | 1.109684 |
| C31 | C33 | 1.401687 |
| C31 | H32 | 1.101434 |
| C33 | C35 | 1.401193 |
| C33 | H34 | 1.100608 |
| C35 | C37 | 1.401126 |
| C35 | H36 | 1.100259 |
| C37 | H38 | 1.099677 |
| C39 | C48 | 1.424055 |
| C39 | C40 | 1.410362 |
| C40 | H41 | 1.100529 |
| C40 | C42 | 1.400585 |
| C42 | H43 | 1.100396 |
| C42 | C44 | 1.402937 |
| C44 | H47 | 1.100654 |
| C44 | C45 | 1.401274 |
| C45 | C48 | 1.410202 |
| C45 | H46 | 1.101374 |
| C48 | C49 | 1.504677 |
| C49 | H52 | 1.110440 |
| C49 | H51 | 1.110477 |
| C49 | H50 | 1.106254 |
| C53 | C62 | 1.424628 |
| C53 | C54 | 1.412604 |
| C54 | H55 | 1.107935 |
| C54 | C56 | 1.401117 |
| C56 | H57 | 1.100582 |
| C56 | C58 | 1.401767 |
| C58 | C59 | 1.401692 |
| C58 | H61 | 1.101021 |
| C59 | H60 | 1.101705 |
| C59 | C62 | 1.411197 |
| C62 | C63 | 1.508760 |
| C63 | H64 | 1.109406 |
| C63 | H65 | 1.107147 |
| C63 | H66 | 1.106871 |
Solvation input
| CPCM Dielectric | -0.01815181Eh |
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 | -1814.81365210 | Eh |
| Nuclear Repulsion | 4159.74208817 | Eh |
| Electronic Energy | -5974.55574027 | Eh |
| One Electron Energy | -10811.04975609 | Eh |
| Two Electron Energy | 4836.49401582 | Eh |
| Potential Energy | -3543.93462941 | Eh |
| Kinetic Energy | 1729.12097732 | Eh |
| Virial Ratio | 2.04955852 | |
| MP2 Energy | -1817.66454925 | Eh |
| Dispersion correction | -0.064705243 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.81322 | -51.49058 | 1.32263 |
| y | -27.20252 | 27.31843 | 0.11591 |
| z | -10.17614 | 10.43735 | 0.26120 |
| μ [Debye] | 3.43944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1814.8136521 | Eh |
| CPCM Dielectric | -0.01815181 | Eh |
| Nuclear Repulsion | 4159.74208817 | Eh |
| MP2 Energy | -1817.66454925 | Eh |
| Dispersion correction | -0.064705243 | Eh |
Report data
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