GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome02-ts-rxt-c1/3e-pcy3-6ome02-ts-rxt-c1-orcasp 3e_pcy3_6ome02_ts_rxt_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5748 |
| 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 | O7 | 2.027528 |
| Pd1 | O2 | 2.134155 |
| Pd1 | P27 | 2.224977 |
| O2 | H4 | 0.976691 |
| O2 | B5 | 1.573701 |
| O3 | H26 | 0.971815 |
| O3 | B5 | 1.434638 |
| B5 | C9 | 1.640475 |
| B5 | O6 | 1.473127 |
| O6 | H25 | 0.975694 |
| O7 | H8 | 0.979501 |
| C9 | C11 | 1.437808 |
| C9 | C10 | 1.403684 |
| C10 | H21 | 1.102268 |
| C10 | C14 | 1.427972 |
| C11 | C12 | 1.382581 |
| C11 | H19 | 1.101209 |
| C12 | C13 | 1.432136 |
| C12 | H20 | 1.101893 |
| C13 | C18 | 1.416541 |
| C13 | C14 | 1.443179 |
| C14 | C15 | 1.421312 |
| C15 | H23 | 1.101546 |
| C15 | C16 | 1.389098 |
| C16 | C17 | 1.426362 |
| C16 | H24 | 1.098110 |
| C17 | C18 | 1.397773 |
| C17 | O79 | 1.362727 |
| C18 | H22 | 1.100199 |
| P27 | C62 | 1.863296 |
| P27 | C45 | 1.866893 |
| P27 | C28 | 1.878598 |
| C28 | C29 | 1.540339 |
| C28 | C42 | 1.542644 |
| C28 | H41 | 1.115192 |
| C29 | H40 | 1.111047 |
| C29 | C30 | 1.535957 |
| C29 | H39 | 1.108492 |
| C30 | H31 | 1.110286 |
| C30 | H32 | 1.113838 |
| C30 | C33 | 1.533016 |
| C33 | H35 | 1.113309 |
| C33 | H34 | 1.110309 |
| C33 | C36 | 1.532210 |
| C36 | H37 | 1.113793 |
| C36 | H38 | 1.110142 |
| C36 | C42 | 1.532403 |
| C42 | H43 | 1.112322 |
| C42 | H44 | 1.106203 |
| C45 | H61 | 1.115135 |
| C45 | C58 | 1.539120 |
| C45 | C46 | 1.542013 |
| C46 | H47 | 1.112847 |
| C46 | C49 | 1.534833 |
| C46 | H48 | 1.108514 |
| C49 | H50 | 1.110015 |
| C49 | C51 | 1.531792 |
| C49 | H57 | 1.114153 |
| C51 | C54 | 1.532614 |
| C51 | H53 | 1.110243 |
| C51 | H52 | 1.111100 |
| C54 | C58 | 1.534908 |
| C54 | H55 | 1.110443 |
| C54 | H56 | 1.113913 |
| C58 | H60 | 1.108431 |
| C58 | H59 | 1.108955 |
| C62 | C76 | 1.538287 |
| C62 | H75 | 1.110582 |
| C62 | C63 | 1.541332 |
| C63 | C66 | 1.534820 |
| C63 | H64 | 1.108263 |
| C63 | H65 | 1.110896 |
| C66 | H68 | 1.113009 |
| C66 | H67 | 1.110113 |
| C66 | C69 | 1.534375 |
| C69 | H74 | 1.110208 |
| C69 | H70 | 1.113689 |
| C69 | C71 | 1.534105 |
| C71 | H72 | 1.113189 |
| C71 | H73 | 1.110400 |
| C71 | C76 | 1.536540 |
| C76 | H77 | 1.112426 |
| C76 | H78 | 1.110985 |
| O79 | C80 | 1.413995 |
| C80 | H83 | 1.113600 |
| C80 | H82 | 1.105948 |
| C80 | H81 | 1.113398 |
Solvation input
| CPCM Dielectric | -0.01555261Eh |
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 | -1997.85493126 | Eh |
| Nuclear Repulsion | 5206.75795880 | Eh |
| Electronic Energy | -7204.61289007 | Eh |
| One Electron Energy | -13156.10719647 | Eh |
| Two Electron Energy | 5951.49430641 | Eh |
| Potential Energy | -3909.74316914 | Eh |
| Kinetic Energy | 1911.88823788 | Eh |
| Virial Ratio | 2.04496429 | |
| MP2 Energy | -2001.04076216 | Eh |
| Dispersion correction | -0.074155301 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.37679 | 32.25875 | -0.11804 |
| y | -4.76409 | 6.33466 | 1.57057 |
| z | 139.24141 | -136.49998 | 2.74143 |
| μ [Debye] | 8.03628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1997.85493126 | Eh |
| CPCM Dielectric | -0.01555261 | Eh |
| Nuclear Repulsion | 5206.7579588 | Eh |
| MP2 Energy | -2001.04076216 | Eh |
| Dispersion correction | -0.074155301 | Eh |
Report data
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