GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-13-t1 3a-iprjohnphos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1519 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.305580 |
| Pd1 | O2 | 1.987637 |
| Pd1 | O4 | 2.094119 |
| Pd1 | C10 | 2.372871 |
| Pd1 | P28 | 2.292133 |
| O2 | H3 | 0.979085 |
| O4 | H6 | 0.981591 |
| O4 | B7 | 1.574340 |
| O5 | B7 | 1.452418 |
| O5 | H26 | 0.972012 |
| B7 | C9 | 1.649129 |
| B7 | O8 | 1.440812 |
| O8 | H27 | 0.973487 |
| C9 | C11 | 1.442196 |
| C9 | C10 | 1.417909 |
| C10 | C14 | 1.441128 |
| C10 | H21 | 1.102607 |
| C11 | H19 | 1.100279 |
| C11 | C12 | 1.379088 |
| C12 | C13 | 1.436572 |
| C12 | H20 | 1.102116 |
| C13 | C18 | 1.423318 |
| C13 | C14 | 1.439674 |
| C14 | C15 | 1.420550 |
| C15 | C16 | 1.390856 |
| C15 | H24 | 1.100583 |
| C16 | H25 | 1.100589 |
| C16 | C17 | 1.417648 |
| C17 | C18 | 1.390182 |
| C17 | H22 | 1.100532 |
| C18 | H23 | 1.101371 |
| P28 | C60 | 1.887636 |
| P28 | C50 | 1.875828 |
| P28 | C29 | 1.852932 |
| C29 | C30 | 1.414185 |
| C29 | C38 | 1.422074 |
| C30 | C32 | 1.399263 |
| C30 | H31 | 1.101064 |
| C32 | C34 | 1.402909 |
| C32 | H33 | 1.100328 |
| C34 | H35 | 1.100458 |
| C34 | C36 | 1.398411 |
| C36 | H37 | 1.100446 |
| C36 | C38 | 1.415426 |
| C38 | C39 | 1.488376 |
| C39 | C40 | 1.412614 |
| C39 | C48 | 1.413235 |
| C40 | H41 | 1.097801 |
| C40 | C42 | 1.403847 |
| C42 | H43 | 1.099852 |
| C42 | C44 | 1.402840 |
| C44 | H47 | 1.100672 |
| C44 | C45 | 1.404817 |
| C45 | C48 | 1.404377 |
| C45 | H46 | 1.100019 |
| C48 | H49 | 1.101084 |
| C50 | C56 | 1.533003 |
| C50 | H51 | 1.114127 |
| C50 | C52 | 1.533762 |
| C52 | H54 | 1.108030 |
| C52 | H55 | 1.109690 |
| C52 | H53 | 1.108844 |
| C56 | H59 | 1.110033 |
| C56 | H58 | 1.107112 |
| C56 | H57 | 1.108463 |
| C60 | C66 | 1.534098 |
| C60 | H61 | 1.114609 |
| C60 | C62 | 1.538528 |
| C62 | H65 | 1.110280 |
| C62 | H64 | 1.110077 |
| C62 | H63 | 1.105990 |
| C66 | H67 | 1.109877 |
| C66 | H68 | 1.107365 |
| C66 | H69 | 1.106282 |
Solvation input
| CPCM Dielectric | -0.01636761Eh |
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 | -1877.69993181 | Eh |
| Nuclear Repulsion | 4621.01074381 | Eh |
| Electronic Energy | -6498.71067562 | Eh |
| One Electron Energy | -11823.73366427 | Eh |
| Two Electron Energy | 5325.02298865 | Eh |
| Potential Energy | -3669.75179548 | Eh |
| Kinetic Energy | 1792.05186368 | Eh |
| Virial Ratio | 2.04779330 | |
| MP2 Energy | -1880.62858596 | Eh |
| Dispersion correction | -0.069983461 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.60573 | -34.08303 | 1.52269 |
| y | 0.88921 | -0.81190 | 0.07731 |
| z | 11.83846 | -11.00440 | 0.83406 |
| μ [Debye] | 4.41734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.69993181 | Eh |
| CPCM Dielectric | -0.01636761 | Eh |
| Nuclear Repulsion | 4621.01074381 | Eh |
| MP2 Energy | -1880.62858596 | Eh |
| Dispersion correction | -0.069983461 | Eh |
Report data
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