GENERAL INFO
| Title: | /2d-potol3/2d-potol3-09-c3 2d-potol3-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2020 |
| 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 | P24 | 2.271825 |
| Pd1 | O4 | 2.048094 |
| Pd1 | O2 | 2.254891 |
| Pd1 | C7 | 1.975260 |
| O2 | H6 | 1.036350 |
| O2 | H3 | 0.977093 |
| O4 | H5 | 0.975747 |
| C7 | C8 | 1.391113 |
| C7 | C9 | 1.430724 |
| C8 | H19 | 1.100382 |
| C8 | C12 | 1.426997 |
| C9 | C10 | 1.387606 |
| C9 | H17 | 1.100244 |
| C10 | H18 | 1.102209 |
| C10 | C11 | 1.426440 |
| C11 | C16 | 1.425487 |
| C11 | C12 | 1.442681 |
| C12 | C13 | 1.426474 |
| C13 | H22 | 1.101535 |
| C13 | C14 | 1.387554 |
| C14 | H23 | 1.100987 |
| C14 | C15 | 1.421745 |
| C15 | H20 | 1.100737 |
| C15 | C16 | 1.387966 |
| C16 | H21 | 1.101750 |
| P24 | C25 | 1.852906 |
| P24 | C53 | 1.845940 |
| P24 | C39 | 1.840149 |
| C25 | C26 | 1.428872 |
| C25 | C37 | 1.411053 |
| C26 | C31 | 1.410965 |
| C26 | C27 | 1.505740 |
| C27 | H29 | 1.106273 |
| C27 | H30 | 1.117513 |
| C27 | H28 | 1.109124 |
| C31 | C33 | 1.401626 |
| C31 | H32 | 1.101530 |
| C33 | C35 | 1.401246 |
| C33 | H34 | 1.100533 |
| C35 | H36 | 1.100249 |
| C35 | C37 | 1.401293 |
| C37 | H38 | 1.099433 |
| C39 | C40 | 1.410103 |
| C39 | C48 | 1.422977 |
| C40 | C42 | 1.400916 |
| C40 | H41 | 1.099979 |
| C42 | H43 | 1.100341 |
| C42 | C44 | 1.402798 |
| C44 | C45 | 1.400435 |
| C44 | H47 | 1.100508 |
| C45 | C48 | 1.410324 |
| C45 | H46 | 1.101017 |
| C48 | C49 | 1.505061 |
| C49 | H51 | 1.111096 |
| C49 | H50 | 1.105834 |
| C49 | H52 | 1.106757 |
| C53 | C62 | 1.424201 |
| C53 | C54 | 1.411546 |
| C54 | H55 | 1.102896 |
| C54 | C56 | 1.400233 |
| C56 | C58 | 1.401710 |
| C56 | H57 | 1.100042 |
| C58 | H61 | 1.100744 |
| C58 | C59 | 1.401587 |
| C59 | C62 | 1.411322 |
| C59 | H60 | 1.101595 |
| C62 | C63 | 1.508464 |
| C63 | H65 | 1.109566 |
| C63 | H66 | 1.107057 |
| C63 | H64 | 1.106545 |
Solvation input
| CPCM Dielectric | -0.01781529Eh |
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 | -1814.86478560 | Eh |
| Nuclear Repulsion | 4333.21169331 | Eh |
| Electronic Energy | -6148.07647891 | Eh |
| One Electron Energy | -11157.30487196 | Eh |
| Two Electron Energy | 5009.22839304 | Eh |
| Potential Energy | -3544.07085925 | Eh |
| Kinetic Energy | 1729.20607365 | Eh |
| Virial Ratio | 2.04953644 | |
| MP2 Energy | -1817.7229558 | Eh |
| Dispersion correction | -0.069215047 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.50113 | 39.41586 | 0.91473 |
| y | 131.57753 | -129.05722 | 2.52030 |
| z | -22.49742 | 20.90653 | -1.59088 |
| μ [Debye] | 7.92437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1814.8647856 | Eh |
| CPCM Dielectric | -0.01781529 | Eh |
| Nuclear Repulsion | 4333.21169331 | Eh |
| MP2 Energy | -1817.7229558 | Eh |
| Dispersion correction | -0.069215047 | Eh |
Report data
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