GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-25-ts-t5-t6/3k-phjohnphos-25-ts-t5-t6-orcasp 3k-phjohnphos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4374 |
| 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 | O27 | 1.988441 |
| Pd1 | C10 | 2.164313 |
| Pd1 | O2 | 2.128850 |
| Pd1 | P31 | 2.304637 |
| O2 | B4 | 1.535937 |
| O2 | H3 | 0.977831 |
| B4 | O6 | 1.428746 |
| B4 | O5 | 1.446929 |
| B4 | O7 | 1.533327 |
| O5 | H30 | 0.971620 |
| O6 | H29 | 0.972158 |
| O7 | H9 | 0.982775 |
| O7 | H8 | 1.281549 |
| H8 | C10 | 1.378203 |
| C10 | C12 | 1.437065 |
| C10 | C11 | 1.402298 |
| C11 | C15 | 1.423743 |
| C11 | H22 | 1.102941 |
| C12 | C13 | 1.385591 |
| C12 | H20 | 1.101053 |
| C13 | C14 | 1.427529 |
| C13 | H21 | 1.101994 |
| C14 | C19 | 1.425014 |
| C14 | C15 | 1.445187 |
| C15 | C16 | 1.427360 |
| C16 | C17 | 1.386482 |
| C16 | H25 | 1.101514 |
| C17 | H26 | 1.100633 |
| C17 | C18 | 1.422062 |
| C18 | H23 | 1.100775 |
| C18 | C19 | 1.387834 |
| C19 | H24 | 1.101427 |
| O27 | H28 | 0.977888 |
| P31 | C64 | 1.832643 |
| P31 | C53 | 1.840755 |
| P31 | C32 | 1.853797 |
| C32 | C51 | 1.412887 |
| C32 | C33 | 1.429719 |
| C33 | C45 | 1.415653 |
| C33 | C34 | 1.488669 |
| C34 | C35 | 1.412085 |
| C34 | C43 | 1.415643 |
| C35 | H42 | 1.098454 |
| C35 | C36 | 1.403465 |
| C36 | H37 | 1.099411 |
| C36 | C38 | 1.401305 |
| C38 | C40 | 1.407120 |
| C38 | H39 | 1.100548 |
| C40 | H41 | 1.101386 |
| C40 | C43 | 1.403421 |
| C43 | H44 | 1.099927 |
| C45 | C47 | 1.398429 |
| C45 | H46 | 1.099882 |
| C47 | H48 | 1.100455 |
| C47 | C49 | 1.402746 |
| C49 | C51 | 1.399864 |
| C49 | H50 | 1.100245 |
| C51 | H52 | 1.099935 |
| C53 | C62 | 1.409285 |
| C53 | C54 | 1.412947 |
| C54 | C56 | 1.401527 |
| C54 | H55 | 1.102298 |
| C56 | H57 | 1.100583 |
| C56 | C58 | 1.405245 |
| C58 | H59 | 1.100746 |
| C58 | C60 | 1.403245 |
| C60 | C62 | 1.404148 |
| C60 | H61 | 1.100722 |
| C62 | H63 | 1.100086 |
| C64 | C73 | 1.410873 |
| C64 | C65 | 1.412499 |
| C65 | C67 | 1.402590 |
| C65 | H66 | 1.101662 |
| C67 | H68 | 1.100781 |
| C67 | C69 | 1.404421 |
| C69 | H70 | 1.100871 |
| C69 | C71 | 1.404253 |
| C71 | C73 | 1.403055 |
| C71 | H72 | 1.100686 |
| C73 | H74 | 1.100324 |
Solvation input
| CPCM Dielectric | -0.01892843Eh |
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 | -2179.53761159 | Eh |
| Nuclear Repulsion | 5635.70006968 | Eh |
| Electronic Energy | -7815.23768127 | Eh |
| One Electron Energy | -14258.58708631 | Eh |
| Two Electron Energy | 6443.34940504 | Eh |
| Potential Energy | -4272.21677292 | Eh |
| Kinetic Energy | 2092.67916133 | Eh |
| Virial Ratio | 2.04150586 | |
| MP2 Energy | -2182.94185778 | Eh |
| Dispersion correction | -0.076273928 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.52547 | -30.70563 | 1.81984 |
| y | 6.15375 | -5.61449 | 0.53926 |
| z | -7.83946 | 7.58553 | -0.25392 |
| μ [Debye] | 4.86745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.53761159 | Eh |
| CPCM Dielectric | -0.01892843 | Eh |
| Nuclear Repulsion | 5635.70006968 | Eh |
| MP2 Energy | -2182.94185778 | Eh |
| Dispersion correction | -0.076273928 | Eh |
Report data
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