GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-09-c3/9b-cptjohnphos-09-c3-orcasp 9b-cptjohnphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3154 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.977296 |
| Pd1 | O4 | 2.058668 |
| Pd1 | O2 | 2.269286 |
| Pd1 | P24 | 2.272474 |
| O2 | H3 | 0.981834 |
| O2 | H6 | 1.039632 |
| O4 | H5 | 0.975630 |
| C7 | C9 | 1.432268 |
| C7 | C8 | 1.391358 |
| C8 | C12 | 1.427615 |
| C8 | H19 | 1.100756 |
| C9 | C10 | 1.388380 |
| C9 | H17 | 1.101075 |
| C10 | C11 | 1.425588 |
| C10 | H18 | 1.102103 |
| C11 | C16 | 1.425192 |
| C11 | C12 | 1.442829 |
| C12 | C13 | 1.426765 |
| C13 | H22 | 1.101799 |
| C13 | C14 | 1.387475 |
| C14 | C15 | 1.421710 |
| C14 | H23 | 1.100863 |
| C15 | H20 | 1.100565 |
| C15 | C16 | 1.387655 |
| C16 | H21 | 1.101642 |
| P24 | C46 | 1.870322 |
| P24 | C25 | 1.870513 |
| P24 | C60 | 1.866524 |
| C25 | C26 | 1.414106 |
| C25 | C34 | 1.424185 |
| C26 | C28 | 1.399281 |
| C26 | H27 | 1.100314 |
| C28 | H29 | 1.100389 |
| C28 | C30 | 1.402195 |
| C30 | H33 | 1.100463 |
| C30 | C31 | 1.397584 |
| C31 | C34 | 1.416561 |
| C31 | H32 | 1.100375 |
| C34 | C35 | 1.487029 |
| C35 | C44 | 1.415154 |
| C35 | C36 | 1.412413 |
| C36 | H37 | 1.098329 |
| C36 | C38 | 1.404003 |
| C38 | C40 | 1.401085 |
| C38 | H39 | 1.099726 |
| C40 | C42 | 1.404403 |
| C40 | H41 | 1.099575 |
| C42 | C44 | 1.404611 |
| C42 | H43 | 1.100555 |
| C44 | H45 | 1.101303 |
| C46 | C57 | 1.557213 |
| C46 | H47 | 1.109208 |
| C46 | C48 | 1.559580 |
| C48 | H49 | 1.107344 |
| C48 | C50 | 1.539793 |
| C48 | H56 | 1.109679 |
| C50 | C52 | 1.533622 |
| C50 | H51 | 1.112177 |
| C50 | H55 | 1.108199 |
| C52 | C57 | 1.534717 |
| C52 | H54 | 1.113134 |
| C52 | H53 | 1.108665 |
| C57 | H58 | 1.110378 |
| C57 | H59 | 1.106531 |
| C60 | C62 | 1.553639 |
| C60 | C71 | 1.540366 |
| C60 | H61 | 1.112439 |
| C62 | C64 | 1.555944 |
| C62 | H63 | 1.108089 |
| C62 | H70 | 1.104571 |
| C64 | H65 | 1.108001 |
| C64 | H69 | 1.108165 |
| C64 | C66 | 1.541034 |
| C66 | H67 | 1.111727 |
| C66 | H68 | 1.108513 |
| C66 | C71 | 1.534643 |
| C71 | H72 | 1.108416 |
| C71 | H73 | 1.108580 |
Solvation input
| CPCM Dielectric | -0.01687932Eh |
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 | -1856.40889073 | Eh |
| Nuclear Repulsion | 4701.96465460 | Eh |
| Electronic Energy | -6558.37354534 | Eh |
| One Electron Energy | -11949.92822256 | Eh |
| Two Electron Energy | 5391.55467723 | Eh |
| Potential Energy | -3627.00531765 | Eh |
| Kinetic Energy | 1770.59642692 | Eh |
| Virial Ratio | 2.04846529 | |
| MP2 Energy | -1859.38146074 | Eh |
| Dispersion correction | -0.073596926 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.38348 | 19.74931 | 1.36583 |
| y | 92.19276 | -90.00159 | 2.19117 |
| z | -35.04585 | 34.63759 | -0.40827 |
| μ [Debye] | 6.64444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1856.40889073 | Eh |
| CPCM Dielectric | -0.01687932 | Eh |
| Nuclear Repulsion | 4701.9646546 | Eh |
| MP2 Energy | -1859.38146074 | Eh |
| Dispersion correction | -0.073596926 | Eh |
Report data
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