GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-04-ts-c1-c2 3m-tbudavephos-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/936 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H43BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.092916 |
| Pd1 | C9 | 2.263171 |
| Pd1 | O2 | 2.019907 |
| Pd1 | P28 | 2.296661 |
| O2 | H3 | 0.979884 |
| O4 | B7 | 1.528743 |
| O4 | H6 | 0.977815 |
| O5 | B7 | 1.420258 |
| O5 | H26 | 0.975597 |
| B7 | O8 | 1.428904 |
| B7 | C9 | 1.796707 |
| O8 | H27 | 0.973076 |
| C9 | C10 | 1.402740 |
| C9 | C11 | 1.443954 |
| C10 | H21 | 1.102288 |
| C10 | C14 | 1.423226 |
| C11 | H19 | 1.101399 |
| C11 | C12 | 1.382749 |
| C12 | C13 | 1.430197 |
| C12 | H20 | 1.101774 |
| C13 | C14 | 1.443557 |
| C13 | C18 | 1.422964 |
| C14 | C15 | 1.425854 |
| C15 | H24 | 1.101397 |
| C15 | C16 | 1.387530 |
| C16 | C17 | 1.421250 |
| C16 | H25 | 1.100515 |
| C17 | C18 | 1.389447 |
| C17 | H22 | 1.100826 |
| C18 | H23 | 1.101348 |
| P28 | C29 | 1.948226 |
| P28 | C55 | 1.862355 |
| P28 | C42 | 1.930860 |
| C29 | C38 | 1.538985 |
| C29 | C30 | 1.540493 |
| C29 | C34 | 1.544176 |
| C30 | H31 | 1.106096 |
| C30 | H32 | 1.111051 |
| C30 | H33 | 1.107029 |
| C34 | H35 | 1.107043 |
| C34 | H37 | 1.110977 |
| C34 | H36 | 1.107774 |
| C38 | H41 | 1.106525 |
| C38 | H40 | 1.110727 |
| C38 | H39 | 1.105550 |
| C42 | C43 | 1.537254 |
| C42 | C47 | 1.538580 |
| C42 | C51 | 1.536263 |
| C43 | H45 | 1.108382 |
| C43 | H46 | 1.110128 |
| C43 | H44 | 1.103928 |
| C47 | H50 | 1.111061 |
| C47 | H48 | 1.103587 |
| C47 | H49 | 1.106248 |
| C51 | H54 | 1.106764 |
| C51 | H53 | 1.103075 |
| C51 | H52 | 1.109829 |
| C55 | C56 | 1.417083 |
| C55 | C64 | 1.426694 |
| C56 | H57 | 1.095953 |
| C56 | C58 | 1.398092 |
| C58 | H59 | 1.100277 |
| C58 | C60 | 1.402235 |
| C60 | C61 | 1.396045 |
| C60 | H63 | 1.100621 |
| C61 | C64 | 1.417561 |
| C61 | H62 | 1.099697 |
| C64 | C65 | 1.493477 |
| C65 | C82 | 1.405863 |
| C65 | C66 | 1.438007 |
| C66 | C76 | 1.421520 |
| C66 | N67 | 1.395287 |
| N67 | C68 | 1.446802 |
| N67 | C72 | 1.456644 |
| C68 | H70 | 1.109444 |
| C68 | H69 | 1.118817 |
| C68 | H71 | 1.107812 |
| C72 | H74 | 1.114066 |
| C72 | H73 | 1.112818 |
| C72 | H75 | 1.104648 |
| C76 | H77 | 1.097894 |
| C76 | C78 | 1.399577 |
| C78 | C80 | 1.402210 |
| C78 | H79 | 1.100964 |
| C80 | C82 | 1.404307 |
| C80 | H81 | 1.099606 |
| C82 | H83 | 1.095328 |
Solvation input
| CPCM Dielectric | -0.01797242Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2089.53971107 | Eh |
| Nuclear Repulsion | 5784.29825109 | Eh |
| Electronic Energy | -7873.83796216 | Eh |
| One Electron Energy | -14431.40098647 | Eh |
| Two Electron Energy | 6557.56302431 | Eh |
| Potential Energy | -4092.54496610 | Eh |
| Kinetic Energy | 2003.00525503 | Eh |
| Virial Ratio | 2.04320231 | |
| MP2 Energy | -2092.8997007 | Eh |
| Dispersion correction | -0.084130495 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.77477 | -30.62146 | 1.15331 |
| y | -69.49207 | 66.90909 | -2.58298 |
| z | -56.07139 | 55.34254 | -0.72885 |
| μ [Debye] | 7.42498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.53971107 | Eh |
| CPCM Dielectric | -0.01797242 | Eh |
| Nuclear Repulsion | 5784.29825109 | Eh |
| MP2 Energy | -2092.8997007 | Eh |
| Dispersion correction | -0.084130495 | Eh |
Report data
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