GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-16-t2-h2o/3k-phjohnphos-16-t2-h2o-orcasp 3k-phjohnphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4392 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.001840 |
| Pd1 | C12 | 2.019929 |
| Pd1 | O7 | 2.152663 |
| Pd1 | P31 | 2.385400 |
| O2 | H3 | 0.978017 |
| O4 | H6 | 0.983922 |
| O4 | H5 | 0.980055 |
| O7 | B9 | 1.389743 |
| O7 | H8 | 1.024394 |
| B9 | O10 | 1.375563 |
| B9 | O11 | 1.364847 |
| O10 | H29 | 0.973651 |
| O11 | H30 | 0.985118 |
| C12 | C14 | 1.432416 |
| C12 | C13 | 1.396337 |
| C13 | C17 | 1.430166 |
| C13 | H24 | 1.103427 |
| C14 | C15 | 1.386673 |
| C14 | H22 | 1.100946 |
| C15 | C16 | 1.426789 |
| C15 | H23 | 1.102470 |
| C16 | C21 | 1.425067 |
| C16 | C17 | 1.442313 |
| C17 | C18 | 1.425824 |
| C18 | H27 | 1.101593 |
| C18 | C19 | 1.387644 |
| C19 | H28 | 1.100849 |
| C19 | C20 | 1.421179 |
| C20 | H25 | 1.100695 |
| C20 | C21 | 1.387807 |
| C21 | H26 | 1.101655 |
| P31 | C32 | 1.850741 |
| P31 | C53 | 1.841499 |
| P31 | C64 | 1.840703 |
| C32 | C51 | 1.409779 |
| C32 | C33 | 1.423243 |
| C33 | C45 | 1.412064 |
| C33 | C34 | 1.492506 |
| C34 | C35 | 1.411388 |
| C34 | C43 | 1.414312 |
| C35 | H36 | 1.101258 |
| C35 | C37 | 1.406649 |
| C37 | H38 | 1.100973 |
| C37 | C39 | 1.408202 |
| C39 | C41 | 1.403600 |
| C39 | H40 | 1.100635 |
| C41 | H42 | 1.100232 |
| C41 | C43 | 1.404970 |
| C43 | H44 | 1.102608 |
| C45 | H46 | 1.100717 |
| C45 | C47 | 1.400985 |
| C47 | C49 | 1.401742 |
| C47 | H48 | 1.100556 |
| C49 | H50 | 1.100422 |
| C49 | C51 | 1.401501 |
| C51 | H52 | 1.099550 |
| C53 | C54 | 1.413179 |
| C53 | C62 | 1.410184 |
| C54 | C56 | 1.400430 |
| C54 | H55 | 1.100363 |
| C56 | C58 | 1.405528 |
| C56 | H57 | 1.099589 |
| C58 | C60 | 1.404913 |
| C58 | H59 | 1.100226 |
| C60 | H61 | 1.100817 |
| C60 | C62 | 1.406945 |
| C62 | H63 | 1.099915 |
| C64 | C65 | 1.412108 |
| C64 | C73 | 1.410242 |
| C65 | C67 | 1.402988 |
| C65 | H66 | 1.107021 |
| C67 | C69 | 1.404712 |
| C67 | H68 | 1.100914 |
| C69 | C71 | 1.404294 |
| C69 | H70 | 1.100919 |
| C71 | C73 | 1.403438 |
| C71 | H72 | 1.100844 |
| C73 | H74 | 1.100580 |
Solvation input
| CPCM Dielectric | -0.02019075Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2179.58437859 | Eh |
| Nuclear Repulsion | 5593.78510372 | Eh |
| Electronic Energy | -7773.36948231 | Eh |
| One Electron Energy | -14174.17351163 | Eh |
| Two Electron Energy | 6400.80402932 | Eh |
| Potential Energy | -4272.33107011 | Eh |
| Kinetic Energy | 2092.74669152 | Eh |
| Virial Ratio | 2.04149460 | |
| MP2 Energy | -2182.98211356 | Eh |
| Dispersion correction | -0.076100052 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.15870 | -42.35045 | 2.80825 |
| y | 4.20291 | -4.09843 | 0.10448 |
| z | 19.29659 | -17.71064 | 1.58594 |
| μ [Debye] | 8.20194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.58437859 | Eh |
| CPCM Dielectric | -0.02019075 | Eh |
| Nuclear Repulsion | 5593.78510372 | Eh |
| MP2 Energy | -2182.98211356 | Eh |
| Dispersion correction | -0.076100052 | Eh |
Report data
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