GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-09-c3/3k-phjohnphos-09-c3-orcasp 3k-phjohnphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4406 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.977733 |
| Pd1 | O4 | 2.057803 |
| Pd1 | O2 | 2.251080 |
| Pd1 | P24 | 2.254039 |
| O2 | H3 | 0.980943 |
| O2 | H6 | 1.044641 |
| O4 | H5 | 0.975632 |
| C7 | C9 | 1.430037 |
| C7 | C8 | 1.392041 |
| C8 | H19 | 1.100074 |
| C8 | C12 | 1.428429 |
| C9 | H17 | 1.100004 |
| C9 | C10 | 1.387154 |
| C10 | H18 | 1.102107 |
| C10 | C11 | 1.426630 |
| C11 | C12 | 1.443027 |
| C11 | C16 | 1.425599 |
| C12 | C13 | 1.426775 |
| C13 | C14 | 1.387445 |
| C13 | H22 | 1.101865 |
| C14 | C15 | 1.421786 |
| C14 | H23 | 1.100941 |
| C15 | H20 | 1.100690 |
| C15 | C16 | 1.387872 |
| C16 | H21 | 1.101723 |
| P24 | C25 | 1.852385 |
| P24 | C46 | 1.845706 |
| P24 | C57 | 1.845955 |
| C25 | C26 | 1.408785 |
| C25 | C34 | 1.423502 |
| C26 | C28 | 1.402570 |
| C26 | H27 | 1.099270 |
| C28 | C30 | 1.401415 |
| C28 | H29 | 1.100297 |
| C30 | C31 | 1.402361 |
| C30 | H33 | 1.100478 |
| C31 | H32 | 1.100715 |
| C31 | C34 | 1.409759 |
| C34 | C35 | 1.493740 |
| C35 | C44 | 1.410472 |
| C35 | C36 | 1.413048 |
| C36 | C38 | 1.401517 |
| C36 | H37 | 1.100137 |
| C38 | C40 | 1.405325 |
| C38 | H39 | 1.100225 |
| C40 | H41 | 1.100599 |
| C40 | C42 | 1.405945 |
| C42 | C44 | 1.404286 |
| C42 | H43 | 1.100648 |
| C44 | H45 | 1.098746 |
| C46 | C47 | 1.410731 |
| C46 | C55 | 1.408406 |
| C47 | H48 | 1.100771 |
| C47 | C49 | 1.402107 |
| C49 | C51 | 1.405520 |
| C49 | H50 | 1.100743 |
| C51 | C53 | 1.403504 |
| C51 | H52 | 1.100787 |
| C53 | C55 | 1.404604 |
| C53 | H54 | 1.100713 |
| C55 | H56 | 1.100718 |
| C57 | C58 | 1.413820 |
| C57 | C66 | 1.410763 |
| C58 | H59 | 1.098365 |
| C58 | C60 | 1.401371 |
| C60 | H61 | 1.100504 |
| C60 | C62 | 1.404095 |
| C62 | H63 | 1.100656 |
| C62 | C64 | 1.402830 |
| C64 | H65 | 1.100662 |
| C64 | C66 | 1.403430 |
| C66 | H67 | 1.099598 |
Solvation input
| CPCM Dielectric | -0.01892195Eh |
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 | -1927.66858570 | Eh |
| Nuclear Repulsion | 4791.35091922 | Eh |
| Electronic Energy | -6719.01950492 | Eh |
| One Electron Energy | -12224.16683145 | Eh |
| Two Electron Energy | 5505.14732653 | Eh |
| Potential Energy | -3769.20236287 | Eh |
| Kinetic Energy | 1841.53377717 | Eh |
| Virial Ratio | 2.04677341 | |
| MP2 Energy | -1930.70271584 | Eh |
| Dispersion correction | -0.073138864 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.77683 | -4.86688 | 1.90995 |
| y | 91.80680 | -90.33209 | 1.47472 |
| z | -80.86741 | 79.04439 | -1.82301 |
| μ [Debye] | 7.68703 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.6685857 | Eh |
| CPCM Dielectric | -0.01892195 | Eh |
| Nuclear Repulsion | 4791.35091922 | Eh |
| MP2 Energy | -1930.70271584 | Eh |
| Dispersion correction | -0.073138864 | Eh |
Report data
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