GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-37-yb 3a-iprjohnphos-37-yb-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1486 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O28 | 2.133787 |
| Pd1 | P31 | 2.249146 |
| Pd1 | O2 | 1.997508 |
| Pd1 | O4 | 2.130519 |
| O2 | H3 | 0.981173 |
| O4 | H6 | 0.984198 |
| O4 | B7 | 1.546017 |
| O5 | H26 | 0.974403 |
| O5 | B7 | 1.430520 |
| B7 | O8 | 1.513991 |
| B7 | C9 | 1.628503 |
| O8 | H27 | 0.972911 |
| C9 | C10 | 1.392996 |
| C9 | C11 | 1.433257 |
| C10 | C14 | 1.426362 |
| C10 | H21 | 1.103738 |
| C11 | H19 | 1.102540 |
| C11 | C12 | 1.387021 |
| C12 | H20 | 1.102364 |
| C12 | C13 | 1.427084 |
| C13 | C14 | 1.442493 |
| C13 | C18 | 1.425205 |
| C14 | C15 | 1.426230 |
| C15 | H24 | 1.101750 |
| C15 | C16 | 1.388103 |
| C16 | C17 | 1.421623 |
| C16 | H25 | 1.100946 |
| C17 | C18 | 1.388107 |
| C17 | H22 | 1.100760 |
| C18 | H23 | 1.101773 |
| O28 | H29 | 0.983827 |
| O28 | H30 | 1.058249 |
| P31 | C54 | 1.876815 |
| P31 | C32 | 1.883480 |
| P31 | C36 | 1.852805 |
| C32 | H34 | 1.112237 |
| C32 | C35 | 1.530578 |
| C32 | C33 | 1.533038 |
| C33 | H67 | 1.107814 |
| C33 | H69 | 1.109289 |
| C33 | H68 | 1.105140 |
| C35 | H71 | 1.109975 |
| C35 | H72 | 1.106476 |
| C35 | H70 | 1.110034 |
| C36 | C37 | 1.414174 |
| C36 | C45 | 1.420170 |
| C37 | C38 | 1.400208 |
| C37 | H44 | 1.098945 |
| C38 | H39 | 1.100325 |
| C38 | C40 | 1.402058 |
| C40 | H41 | 1.100427 |
| C40 | C42 | 1.399845 |
| C42 | C45 | 1.412509 |
| C42 | H43 | 1.100489 |
| C45 | C46 | 1.493861 |
| C46 | C47 | 1.409437 |
| C46 | C53 | 1.413847 |
| C47 | C48 | 1.407490 |
| C47 | H58 | 1.100894 |
| C48 | H49 | 1.100819 |
| C48 | C50 | 1.406056 |
| C50 | H59 | 1.100033 |
| C50 | C51 | 1.403203 |
| C51 | C53 | 1.403888 |
| C51 | H52 | 1.098866 |
| C53 | H60 | 1.099969 |
| C54 | C55 | 1.537161 |
| C54 | H56 | 1.113570 |
| C54 | C57 | 1.534891 |
| C55 | H63 | 1.108540 |
| C55 | H62 | 1.106004 |
| C55 | H61 | 1.109652 |
| C57 | H64 | 1.108841 |
| C57 | H65 | 1.107227 |
| C57 | H66 | 1.104184 |
Solvation input
| CPCM Dielectric | -0.01839359Eh |
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 | -1953.96571851 | Eh |
| Nuclear Repulsion | 4845.74524857 | Eh |
| Electronic Energy | -6799.71096708 | Eh |
| One Electron Energy | -12377.30786168 | Eh |
| Two Electron Energy | 5577.59689460 | Eh |
| Potential Energy | -3822.04045526 | Eh |
| Kinetic Energy | 1868.07473675 | Eh |
| Virial Ratio | 2.04597834 | |
| MP2 Energy | -1957.0121101 | Eh |
| Dispersion correction | -0.072074460 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.15948 | 14.00070 | 2.84123 |
| y | -71.75836 | 69.45159 | -2.30677 |
| z | 28.74299 | -27.16747 | 1.57552 |
| μ [Debye] | 10.12773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.96571851 | Eh |
| CPCM Dielectric | -0.01839359 | Eh |
| Nuclear Repulsion | 4845.74524857 | Eh |
| MP2 Energy | -1957.0121101 | Eh |
| Dispersion correction | -0.072074460 | Eh |
Report data
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