GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome12-ts-rxt-t1/3e-pcy3-6ome12-ts-rxt-t1-orcasp 3e_pcy3_6ome12_ts_rxt_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5728 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.984429 |
| Pd1 | O4 | 2.106167 |
| Pd1 | P27 | 2.214238 |
| O2 | H3 | 0.980752 |
| O4 | H6 | 0.976432 |
| O4 | B7 | 1.601794 |
| O5 | H25 | 0.974407 |
| O5 | B7 | 1.426363 |
| B7 | C9 | 1.637034 |
| B7 | O8 | 1.468323 |
| O8 | H26 | 0.972835 |
| C9 | C10 | 1.400473 |
| C9 | C11 | 1.435479 |
| C10 | C14 | 1.431029 |
| C10 | H21 | 1.103552 |
| C11 | C12 | 1.384915 |
| C11 | H19 | 1.102951 |
| C12 | H20 | 1.102233 |
| C12 | C13 | 1.431922 |
| C13 | C18 | 1.417374 |
| C13 | C14 | 1.442346 |
| C14 | C15 | 1.421620 |
| C15 | H23 | 1.101238 |
| C15 | C16 | 1.391250 |
| C16 | C17 | 1.425018 |
| C16 | H24 | 1.098122 |
| C17 | O79 | 1.364063 |
| C17 | C18 | 1.397465 |
| C18 | H22 | 1.100158 |
| P27 | C28 | 1.855664 |
| P27 | C62 | 1.868356 |
| P27 | C45 | 1.862960 |
| C28 | H41 | 1.115462 |
| C28 | C42 | 1.537705 |
| C28 | C29 | 1.539012 |
| C29 | H39 | 1.109343 |
| C29 | H40 | 1.112554 |
| C29 | C30 | 1.534411 |
| C30 | H32 | 1.112274 |
| C30 | C33 | 1.534026 |
| C30 | H31 | 1.110078 |
| C33 | C36 | 1.534066 |
| C33 | H34 | 1.110211 |
| C33 | H35 | 1.113909 |
| C36 | H37 | 1.112967 |
| C36 | H38 | 1.110441 |
| C36 | C42 | 1.537666 |
| C42 | H44 | 1.109383 |
| C42 | H43 | 1.111376 |
| C45 | C58 | 1.539100 |
| C45 | H61 | 1.114051 |
| C45 | C46 | 1.541436 |
| C46 | H47 | 1.110015 |
| C46 | H48 | 1.107902 |
| C46 | C49 | 1.534506 |
| C49 | H57 | 1.113293 |
| C49 | C51 | 1.534197 |
| C49 | H50 | 1.109824 |
| C51 | H52 | 1.113620 |
| C51 | H53 | 1.110143 |
| C51 | C54 | 1.534027 |
| C54 | C58 | 1.536825 |
| C54 | H56 | 1.113376 |
| C54 | H55 | 1.110346 |
| C58 | H59 | 1.111596 |
| C58 | H60 | 1.110216 |
| C62 | C76 | 1.540165 |
| C62 | H75 | 1.114568 |
| C62 | C63 | 1.542127 |
| C63 | C66 | 1.534606 |
| C63 | H65 | 1.112197 |
| C63 | H64 | 1.109037 |
| C66 | H67 | 1.110179 |
| C66 | C69 | 1.532435 |
| C66 | H68 | 1.113734 |
| C69 | H74 | 1.110032 |
| C69 | C71 | 1.532322 |
| C69 | H70 | 1.110727 |
| C71 | C76 | 1.535441 |
| C71 | H73 | 1.110217 |
| C71 | H72 | 1.113647 |
| C76 | H77 | 1.113927 |
| C76 | H78 | 1.109838 |
| O79 | C80 | 1.413921 |
| C80 | H83 | 1.105977 |
| C80 | H81 | 1.113420 |
| C80 | H82 | 1.113684 |
Solvation input
| CPCM Dielectric | -0.01724264Eh |
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 | -1997.86382704 | Eh |
| Nuclear Repulsion | 5192.11090490 | Eh |
| Electronic Energy | -7189.97473194 | Eh |
| One Electron Energy | -13126.24452146 | Eh |
| Two Electron Energy | 5936.26978952 | Eh |
| Potential Energy | -3909.71094063 | Eh |
| Kinetic Energy | 1911.84711358 | Eh |
| Virial Ratio | 2.04499142 | |
| MP2 Energy | -2001.05037934 | Eh |
| Dispersion correction | -0.073826827 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -72.29360 | 69.76690 | -2.52670 |
| y | 88.05676 | -85.84004 | 2.21672 |
| z | -45.44172 | 45.04503 | -0.39669 |
| μ [Debye] | 8.60294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.86382704 | Eh |
| CPCM Dielectric | -0.01724264 | Eh |
| Nuclear Repulsion | 5192.1109049 | Eh |
| MP2 Energy | -2001.05037934 | Eh |
| Dispersion correction | -0.073826827 | Eh |
Report data
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