GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome19-t3/3e-pcy3-6ome19-t3-orcasp 3e_pcy3_6ome19_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5714 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.024626 |
| Pd1 | O4 | 2.198257 |
| Pd1 | O2 | 1.981992 |
| Pd1 | P23 | 2.367099 |
| O2 | H3 | 0.977106 |
| O4 | H6 | 0.978138 |
| O4 | H5 | 0.989068 |
| C7 | C8 | 1.400362 |
| C7 | C9 | 1.431347 |
| C8 | C12 | 1.429424 |
| C8 | H19 | 1.106432 |
| C9 | H17 | 1.102095 |
| C9 | C10 | 1.388243 |
| C10 | H18 | 1.102626 |
| C10 | C11 | 1.426658 |
| C11 | C16 | 1.426846 |
| C11 | C12 | 1.440115 |
| C12 | C13 | 1.427445 |
| C13 | H21 | 1.101850 |
| C13 | C14 | 1.381920 |
| C14 | H22 | 1.099796 |
| C14 | C15 | 1.428011 |
| C15 | C16 | 1.393352 |
| C15 | O75 | 1.363694 |
| C16 | H20 | 1.098672 |
| P23 | C24 | 1.872147 |
| P23 | C41 | 1.859687 |
| P23 | C58 | 1.872110 |
| C24 | C38 | 1.537654 |
| C24 | H37 | 1.115915 |
| C24 | C25 | 1.540307 |
| C25 | C26 | 1.534588 |
| C25 | H36 | 1.111092 |
| C25 | H35 | 1.112726 |
| C26 | C29 | 1.534855 |
| C26 | H27 | 1.110386 |
| C26 | H28 | 1.113935 |
| C29 | H30 | 1.110133 |
| C29 | H31 | 1.113438 |
| C29 | C32 | 1.534434 |
| C32 | C38 | 1.536980 |
| C32 | H33 | 1.113431 |
| C32 | H34 | 1.110302 |
| C38 | H40 | 1.109370 |
| C38 | H39 | 1.111248 |
| C41 | C54 | 1.536178 |
| C41 | C42 | 1.539770 |
| C41 | H57 | 1.115195 |
| C42 | C45 | 1.534663 |
| C42 | H44 | 1.109414 |
| C42 | H43 | 1.112318 |
| C45 | H46 | 1.110447 |
| C45 | H53 | 1.112553 |
| C45 | C47 | 1.534715 |
| C47 | H49 | 1.110450 |
| C47 | H48 | 1.114092 |
| C47 | C50 | 1.534604 |
| C50 | C54 | 1.537038 |
| C50 | H51 | 1.110654 |
| C50 | H52 | 1.113110 |
| C54 | H55 | 1.112371 |
| C54 | H56 | 1.109935 |
| C58 | H71 | 1.114345 |
| C58 | C72 | 1.542626 |
| C58 | C59 | 1.542369 |
| C59 | H60 | 1.110350 |
| C59 | C62 | 1.534178 |
| C59 | H61 | 1.113866 |
| C62 | C65 | 1.532463 |
| C62 | H64 | 1.113867 |
| C62 | H63 | 1.110402 |
| C65 | H70 | 1.110379 |
| C65 | C67 | 1.532346 |
| C65 | H66 | 1.113094 |
| C67 | C72 | 1.534358 |
| C67 | H68 | 1.114173 |
| C67 | H69 | 1.110262 |
| C72 | H74 | 1.109107 |
| C72 | H73 | 1.112657 |
| O75 | C76 | 1.412948 |
| C76 | H78 | 1.105961 |
| C76 | H79 | 1.113844 |
| C76 | H77 | 1.113818 |
Solvation input
| CPCM Dielectric | -0.01537882Eh |
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 | -1822.22384492 | Eh |
| Nuclear Repulsion | 4238.24207709 | Eh |
| Electronic Energy | -6060.46592201 | Eh |
| One Electron Energy | -10979.58566535 | Eh |
| Two Electron Energy | 4919.11974333 | Eh |
| Potential Energy | -3558.82719704 | Eh |
| Kinetic Energy | 1736.60335212 | Eh |
| Virial Ratio | 2.04930342 | |
| MP2 Energy | -1825.14902982 | Eh |
| Dispersion correction | -0.063998107 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.90177 | -53.14555 | 1.75622 |
| y | -1.33459 | 2.69375 | 1.35916 |
| z | -2.28985 | 2.68048 | 0.39063 |
| μ [Debye] | 5.73129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1822.22384492 | Eh |
| CPCM Dielectric | -0.01537882 | Eh |
| Nuclear Repulsion | 4238.24207709 | Eh |
| MP2 Energy | -1825.14902982 | Eh |
| Dispersion correction | -0.063998107 | Eh |
Report data
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