GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-03-c1 3k-tbujohnphos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1061 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.015825 |
| Pd1 | P28 | 2.281912 |
| Pd1 | O4 | 2.107838 |
| Pd1 | C9 | 2.324585 |
| O2 | H3 | 0.978033 |
| O4 | B7 | 1.581017 |
| O4 | H6 | 0.980295 |
| O5 | B7 | 1.443551 |
| O5 | H27 | 0.972966 |
| B7 | O8 | 1.437326 |
| B7 | C9 | 1.654053 |
| O8 | H26 | 0.971506 |
| C9 | C10 | 1.419931 |
| C9 | C11 | 1.442340 |
| C10 | H21 | 1.103264 |
| C10 | C14 | 1.443142 |
| C11 | C12 | 1.377191 |
| C11 | H19 | 1.101013 |
| C12 | C13 | 1.438493 |
| C12 | H20 | 1.102478 |
| C13 | C14 | 1.435995 |
| C13 | C18 | 1.420751 |
| C14 | C15 | 1.419739 |
| C15 | C16 | 1.391697 |
| C15 | H24 | 1.100567 |
| C16 | H25 | 1.100652 |
| C16 | C17 | 1.416424 |
| C17 | H22 | 1.100731 |
| C17 | C18 | 1.392309 |
| C18 | H23 | 1.101529 |
| P28 | C63 | 1.948002 |
| P28 | C50 | 1.920987 |
| P28 | C29 | 1.867845 |
| C29 | C48 | 1.415066 |
| C29 | C30 | 1.433513 |
| C30 | C31 | 1.416206 |
| C30 | C37 | 1.503374 |
| C31 | C33 | 1.398954 |
| C31 | H32 | 1.100260 |
| C33 | H34 | 1.100423 |
| C33 | C35 | 1.399611 |
| C35 | C48 | 1.399503 |
| C35 | H36 | 1.100165 |
| C37 | C38 | 1.412091 |
| C37 | C46 | 1.413293 |
| C38 | H39 | 1.099897 |
| C38 | C40 | 1.404845 |
| C40 | C42 | 1.402603 |
| C40 | H41 | 1.100657 |
| C42 | C44 | 1.404563 |
| C42 | H43 | 1.100935 |
| C44 | H45 | 1.100662 |
| C44 | C46 | 1.402092 |
| C46 | H47 | 1.100983 |
| C48 | H49 | 1.095864 |
| C50 | C51 | 1.535626 |
| C50 | C59 | 1.538207 |
| C50 | C55 | 1.535544 |
| C51 | H54 | 1.103907 |
| C51 | H53 | 1.110106 |
| C51 | H52 | 1.103374 |
| C55 | H58 | 1.105982 |
| C55 | H56 | 1.104055 |
| C55 | H57 | 1.110057 |
| C59 | H61 | 1.107038 |
| C59 | H60 | 1.110895 |
| C59 | H62 | 1.103675 |
| C63 | C64 | 1.540334 |
| C63 | C68 | 1.540125 |
| C63 | C72 | 1.546929 |
| C64 | H66 | 1.110335 |
| C64 | H67 | 1.107012 |
| C64 | H65 | 1.107035 |
| C68 | H69 | 1.106885 |
| C68 | H71 | 1.105345 |
| C68 | H70 | 1.110330 |
| C72 | H73 | 1.110946 |
| C72 | H75 | 1.105584 |
| C72 | H74 | 1.109231 |
Solvation input
| CPCM Dielectric | -0.01794104Eh |
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 | -1956.00983777 | Eh |
| Nuclear Repulsion | 5137.37850829 | Eh |
| Electronic Energy | -7093.38834606 | Eh |
| One Electron Energy | -12958.78395056 | Eh |
| Two Electron Energy | 5865.39560450 | Eh |
| Potential Energy | -3826.03656183 | Eh |
| Kinetic Energy | 1870.02672406 | Eh |
| Virial Ratio | 2.04597962 | |
| MP2 Energy | -1959.11270196 | Eh |
| Dispersion correction | -0.077771112 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 77.18874 | -73.91287 | 3.27588 |
| y | 18.51631 | -17.37765 | 1.13866 |
| z | -73.18762 | 70.95304 | -2.23458 |
| μ [Debye] | 10.48666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.00983777 | Eh |
| CPCM Dielectric | -0.01794104 | Eh |
| Nuclear Repulsion | 5137.37850829 | Eh |
| MP2 Energy | -1959.11270196 | Eh |
| Dispersion correction | -0.077771112 | Eh |
Report data
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