GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-42-p1 9f-pcpr3-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/369 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H38OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P46 | 2.273753 |
| Pd1 | C4 | 2.030361 |
| Pd1 | O2 | 2.041231 |
| Pd1 | P21 | 2.410016 |
| O2 | H3 | 0.976680 |
| C4 | C5 | 1.393368 |
| C4 | C6 | 1.429411 |
| C5 | C9 | 1.427921 |
| C5 | H16 | 1.103396 |
| C6 | H14 | 1.101701 |
| C6 | C7 | 1.388680 |
| C7 | C8 | 1.425205 |
| C7 | H15 | 1.102339 |
| C8 | C13 | 1.425902 |
| C8 | C9 | 1.443832 |
| C9 | C10 | 1.427166 |
| C10 | C11 | 1.387242 |
| C10 | H19 | 1.101833 |
| C11 | C12 | 1.422013 |
| C11 | H20 | 1.100933 |
| C12 | H17 | 1.100700 |
| C12 | C13 | 1.387432 |
| C13 | H18 | 1.101779 |
| P21 | C30 | 1.830291 |
| P21 | C22 | 1.830245 |
| P21 | C38 | 1.843839 |
| C22 | C23 | 1.522281 |
| C22 | H29 | 1.103890 |
| C22 | C26 | 1.517877 |
| C23 | C26 | 1.501025 |
| C23 | H25 | 1.103067 |
| C23 | H24 | 1.101711 |
| C26 | H28 | 1.106760 |
| C26 | H27 | 1.101236 |
| C30 | C32 | 1.514443 |
| C30 | H31 | 1.104324 |
| C30 | C35 | 1.520935 |
| C32 | C35 | 1.503007 |
| C32 | H34 | 1.106629 |
| C32 | H33 | 1.101377 |
| C35 | H37 | 1.103892 |
| C35 | H36 | 1.101558 |
| C38 | C40 | 1.515184 |
| C38 | H39 | 1.101299 |
| C38 | C43 | 1.512084 |
| C40 | H41 | 1.101732 |
| C40 | H42 | 1.101310 |
| C40 | C43 | 1.508265 |
| C43 | H44 | 1.101338 |
| C43 | H45 | 1.101736 |
| P46 | C47 | 1.835605 |
| P46 | C55 | 1.831914 |
| P46 | C63 | 1.842665 |
| C47 | H54 | 1.102759 |
| C47 | C51 | 1.515974 |
| C47 | C48 | 1.510512 |
| C48 | C51 | 1.507278 |
| C48 | H49 | 1.100635 |
| C48 | H50 | 1.100208 |
| C51 | H52 | 1.101714 |
| C51 | H53 | 1.101647 |
| C55 | H56 | 1.103451 |
| C55 | C60 | 1.516500 |
| C55 | C57 | 1.517018 |
| C57 | C60 | 1.501327 |
| C57 | H59 | 1.101416 |
| C57 | H58 | 1.100861 |
| C60 | H62 | 1.100172 |
| C60 | H61 | 1.100807 |
| C63 | H64 | 1.101847 |
| C63 | C68 | 1.512308 |
| C63 | C65 | 1.514697 |
| C65 | H66 | 1.099939 |
| C65 | C68 | 1.507549 |
| C65 | H67 | 1.101553 |
| C68 | H70 | 1.101709 |
| C68 | H69 | 1.102877 |
Solvation input
| CPCM Dielectric | -0.01733157Eh |
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 | -1970.86191713 | Eh |
| Nuclear Repulsion | 4197.19469376 | Eh |
| Electronic Energy | -6168.05661089 | Eh |
| One Electron Energy | -11106.98433402 | Eh |
| Two Electron Energy | 4938.92772313 | Eh |
| Potential Energy | -3856.23971439 | Eh |
| Kinetic Energy | 1885.37779725 | Eh |
| Virial Ratio | 2.04534058 | |
| MP2 Energy | -1973.54364842 | Eh |
| Dispersion correction | -0.066020927 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.78292 | -14.50449 | -1.72157 |
| y | 46.54683 | -43.47844 | 3.06839 |
| z | -9.52747 | 9.08161 | -0.44587 |
| μ [Debye] | 9.01447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1970.86191713 | Eh |
| CPCM Dielectric | -0.01733157 | Eh |
| Nuclear Repulsion | 4197.19469376 | Eh |
| MP2 Energy | -1973.54364842 | Eh |
| Dispersion correction | -0.066020927 | Eh |
Report data
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