GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-11-c4/3u-tbumephos-11-c4-orcasp 3u-tbumephos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3742 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.042336 |
| Pd1 | C7 | 2.329742 |
| Pd1 | O2 | 1.990643 |
| Pd1 | P24 | 2.349422 |
| O2 | H3 | 0.991607 |
| O4 | H5 | 0.981455 |
| H6 | C7 | 1.099670 |
| C7 | C8 | 1.414230 |
| C7 | C9 | 1.436423 |
| C8 | H19 | 1.099852 |
| C8 | C12 | 1.441935 |
| C9 | C10 | 1.377393 |
| C9 | H17 | 1.100301 |
| C10 | C11 | 1.437246 |
| C10 | H18 | 1.101633 |
| C11 | C12 | 1.438468 |
| C11 | C16 | 1.420700 |
| C12 | C13 | 1.420357 |
| C13 | C14 | 1.391277 |
| C13 | H22 | 1.099305 |
| C14 | H23 | 1.100527 |
| C14 | C15 | 1.416194 |
| C15 | C16 | 1.391436 |
| C15 | H20 | 1.100445 |
| C16 | H21 | 1.101446 |
| P24 | C38 | 1.947739 |
| P24 | C51 | 1.864697 |
| P24 | C25 | 1.930815 |
| C25 | C26 | 1.537267 |
| C25 | C34 | 1.536883 |
| C25 | C30 | 1.535475 |
| C26 | H29 | 1.111383 |
| C26 | H27 | 1.106259 |
| C26 | H28 | 1.103961 |
| C30 | H32 | 1.103170 |
| C30 | H33 | 1.106186 |
| C30 | H31 | 1.110430 |
| C34 | H36 | 1.108187 |
| C34 | H35 | 1.110348 |
| C34 | H37 | 1.103993 |
| C38 | C39 | 1.539220 |
| C38 | C43 | 1.540519 |
| C38 | C47 | 1.544198 |
| C39 | H41 | 1.106834 |
| C39 | H42 | 1.110807 |
| C39 | H40 | 1.105459 |
| C43 | H45 | 1.106842 |
| C43 | H46 | 1.106954 |
| C43 | H44 | 1.111225 |
| C47 | H49 | 1.107574 |
| C47 | H50 | 1.107865 |
| C47 | H48 | 1.110889 |
| C51 | C52 | 1.415806 |
| C51 | C60 | 1.426248 |
| C52 | H59 | 1.096261 |
| C52 | C53 | 1.398919 |
| C53 | H54 | 1.100350 |
| C53 | C55 | 1.400591 |
| C55 | C57 | 1.397753 |
| C55 | H56 | 1.100515 |
| C57 | H58 | 1.100762 |
| C57 | C60 | 1.416160 |
| C60 | C61 | 1.500457 |
| C61 | C62 | 1.425432 |
| C61 | C73 | 1.408342 |
| C62 | C67 | 1.407964 |
| C62 | C63 | 1.506149 |
| C63 | H65 | 1.107081 |
| C63 | H66 | 1.109491 |
| C63 | H64 | 1.106947 |
| C67 | H68 | 1.101436 |
| C67 | C69 | 1.404529 |
| C69 | C70 | 1.400224 |
| C69 | H72 | 1.100600 |
| C70 | C73 | 1.403513 |
| C70 | H71 | 1.100096 |
| C73 | H74 | 1.096939 |
Solvation input
| CPCM Dielectric | -0.01673726Eh |
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 | -1819.53329980 | Eh |
| Nuclear Repulsion | 4716.90929745 | Eh |
| Electronic Energy | -6536.44259725 | Eh |
| One Electron Energy | -11930.31972471 | Eh |
| Two Electron Energy | 5393.87712746 | Eh |
| Potential Energy | -3553.37113976 | Eh |
| Kinetic Energy | 1733.83783996 | Eh |
| Virial Ratio | 2.04942530 | |
| MP2 Energy | -1822.46752048 | Eh |
| Dispersion correction | -0.075806870 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.51597 | 14.86785 | 1.35187 |
| y | -75.55860 | 73.38089 | -2.17771 |
| z | 75.62098 | -73.78404 | 1.83694 |
| μ [Debye] | 8.01548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1819.5332998 | Eh |
| CPCM Dielectric | -0.01673726 | Eh |
| Nuclear Repulsion | 4716.90929745 | Eh |
| MP2 Energy | -1822.46752048 | Eh |
| Dispersion correction | -0.075806870 | Eh |
Report data
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