GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-23-ts-c5-c6 3l-tbumephos-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/950 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.119756 |
| Pd1 | P31 | 2.292069 |
| Pd1 | O27 | 2.037798 |
| Pd1 | C10 | 2.182390 |
| O2 | H3 | 0.990333 |
| O2 | B4 | 1.530495 |
| B4 | O6 | 1.445128 |
| B4 | O5 | 1.424546 |
| B4 | O7 | 1.549874 |
| O5 | H29 | 0.971682 |
| O6 | H30 | 0.972820 |
| O7 | H8 | 1.336611 |
| O7 | H9 | 0.975729 |
| H8 | C10 | 1.341487 |
| C10 | C12 | 1.435030 |
| C10 | C11 | 1.406698 |
| C11 | C15 | 1.422451 |
| C11 | H22 | 1.102522 |
| C12 | C13 | 1.383934 |
| C12 | H20 | 1.098727 |
| C13 | H21 | 1.101675 |
| C13 | C14 | 1.427415 |
| C14 | C15 | 1.444490 |
| C14 | C19 | 1.424299 |
| C15 | C16 | 1.427087 |
| C16 | C17 | 1.386453 |
| C16 | H25 | 1.101263 |
| C17 | H26 | 1.100504 |
| C17 | C18 | 1.422120 |
| C18 | H23 | 1.100757 |
| C18 | C19 | 1.388075 |
| C19 | H24 | 1.101349 |
| O27 | H28 | 0.980454 |
| P31 | C45 | 1.937916 |
| P31 | C32 | 1.948345 |
| P31 | C58 | 1.878281 |
| C32 | C37 | 1.541320 |
| C32 | C33 | 1.542018 |
| C32 | C41 | 1.548162 |
| C33 | H34 | 1.103168 |
| C33 | H35 | 1.110264 |
| C33 | H36 | 1.102321 |
| C37 | H38 | 1.106476 |
| C37 | H40 | 1.104796 |
| C37 | H39 | 1.110590 |
| C41 | H42 | 1.110500 |
| C41 | H44 | 1.102042 |
| C41 | H43 | 1.108425 |
| C45 | C54 | 1.538442 |
| C45 | C46 | 1.538601 |
| C45 | C50 | 1.540152 |
| C46 | H49 | 1.100984 |
| C46 | H48 | 1.110290 |
| C46 | H47 | 1.104223 |
| C50 | H51 | 1.108165 |
| C50 | H52 | 1.110773 |
| C50 | H53 | 1.104969 |
| C54 | H57 | 1.105861 |
| C54 | H56 | 1.107288 |
| C54 | H55 | 1.110748 |
| C58 | C59 | 1.413533 |
| C58 | C67 | 1.432931 |
| C59 | H66 | 1.092685 |
| C59 | C60 | 1.400035 |
| C60 | H61 | 1.100313 |
| C60 | C62 | 1.398818 |
| C62 | H63 | 1.100417 |
| C62 | C64 | 1.398033 |
| C64 | C67 | 1.415220 |
| C64 | H65 | 1.100271 |
| C67 | C68 | 1.496899 |
| C68 | C69 | 1.426955 |
| C68 | C80 | 1.407102 |
| C69 | C70 | 1.511344 |
| C69 | C74 | 1.408769 |
| C70 | H72 | 1.107264 |
| C70 | H73 | 1.109774 |
| C70 | H71 | 1.108080 |
| C74 | H75 | 1.101747 |
| C74 | C76 | 1.402148 |
| C76 | C77 | 1.400711 |
| C76 | H79 | 1.100805 |
| C77 | C80 | 1.401886 |
| C77 | H78 | 1.101031 |
| C80 | H81 | 1.098117 |
Solvation input
| CPCM Dielectric | -0.01806786Eh |
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 | -2071.43224676 | Eh |
| Nuclear Repulsion | 5561.96478214 | Eh |
| Electronic Energy | -7633.39702889 | Eh |
| One Electron Energy | -13964.71282081 | Eh |
| Two Electron Energy | 6331.31579191 | Eh |
| Potential Energy | -4056.44589044 | Eh |
| Kinetic Energy | 1985.01364368 | Eh |
| Virial Ratio | 2.04353552 | |
| MP2 Energy | -2074.74041224 | Eh |
| Dispersion correction | -0.080793356 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.37230 | -17.06424 | 1.30806 |
| y | 109.82662 | -106.27314 | 3.55347 |
| z | -10.53762 | 11.07824 | 0.54062 |
| μ [Debye] | 9.72233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.43224676 | Eh |
| CPCM Dielectric | -0.01806786 | Eh |
| Nuclear Repulsion | 5561.96478214 | Eh |
| MP2 Energy | -2074.74041224 | Eh |
| Dispersion correction | -0.080793356 | Eh |
Report data
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