GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-15-t2 3m-tbudavephos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/915 |
| 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 | O2 | 1.986777 |
| Pd1 | C9 | 2.010858 |
| Pd1 | O4 | 2.197717 |
| Pd1 | P28 | 2.486800 |
| O2 | H3 | 0.977702 |
| O4 | B7 | 1.396103 |
| O4 | H6 | 0.985153 |
| O5 | H26 | 0.986460 |
| O5 | B7 | 1.358662 |
| B7 | O8 | 1.374907 |
| O8 | H27 | 0.973824 |
| C9 | C10 | 1.397941 |
| C9 | C11 | 1.431908 |
| C10 | H21 | 1.102843 |
| C10 | C14 | 1.430715 |
| C11 | C12 | 1.386573 |
| C11 | H19 | 1.100302 |
| C12 | H20 | 1.102625 |
| C12 | C13 | 1.426765 |
| C13 | C18 | 1.424948 |
| C13 | C14 | 1.442204 |
| C14 | C15 | 1.425820 |
| C15 | C16 | 1.387756 |
| C15 | H24 | 1.101562 |
| C16 | H25 | 1.100857 |
| C16 | C17 | 1.421147 |
| C17 | H22 | 1.100699 |
| C17 | C18 | 1.387890 |
| C18 | H23 | 1.101712 |
| P28 | C55 | 1.872128 |
| P28 | C29 | 1.927873 |
| P28 | C42 | 1.938424 |
| C29 | C34 | 1.542150 |
| C29 | C38 | 1.536512 |
| C29 | C30 | 1.541283 |
| C30 | H32 | 1.108920 |
| C30 | H33 | 1.111313 |
| C30 | H31 | 1.107737 |
| C34 | H36 | 1.111216 |
| C34 | H37 | 1.110080 |
| C34 | H35 | 1.108848 |
| C38 | H40 | 1.106010 |
| C38 | H39 | 1.111252 |
| C38 | H41 | 1.106565 |
| C42 | C47 | 1.539489 |
| C42 | C43 | 1.536822 |
| C42 | C51 | 1.543969 |
| C43 | H44 | 1.111472 |
| C43 | H46 | 1.106200 |
| C43 | H45 | 1.106112 |
| C47 | H50 | 1.110796 |
| C47 | H48 | 1.106698 |
| C47 | H49 | 1.107369 |
| C51 | H52 | 1.111320 |
| C51 | H54 | 1.108568 |
| C51 | H53 | 1.105910 |
| C55 | C82 | 1.417297 |
| C55 | C56 | 1.427097 |
| C56 | C57 | 1.491797 |
| C56 | C76 | 1.417721 |
| C57 | C58 | 1.409223 |
| C57 | C66 | 1.441237 |
| C58 | C59 | 1.403729 |
| C58 | H65 | 1.096997 |
| C59 | C61 | 1.398976 |
| C59 | H60 | 1.098791 |
| C61 | H62 | 1.100686 |
| C61 | C63 | 1.402299 |
| C63 | H64 | 1.097281 |
| C63 | C66 | 1.422175 |
| C66 | N67 | 1.407504 |
| N67 | C68 | 1.458869 |
| N67 | C72 | 1.448703 |
| C68 | H69 | 1.115594 |
| C68 | H70 | 1.101364 |
| C68 | H71 | 1.110102 |
| C72 | H75 | 1.118867 |
| C72 | H74 | 1.108923 |
| C72 | H73 | 1.107384 |
| C76 | C78 | 1.395563 |
| C76 | H77 | 1.099239 |
| C78 | C80 | 1.402964 |
| C78 | H79 | 1.100626 |
| C80 | C82 | 1.398407 |
| C80 | H81 | 1.100500 |
| C82 | H83 | 1.095068 |
Solvation input
| CPCM Dielectric | -0.01684737Eh |
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 | -2089.58546555 | Eh |
| Nuclear Repulsion | 5656.00681104 | Eh |
| Electronic Energy | -7745.59227659 | Eh |
| One Electron Energy | -14174.62524593 | Eh |
| Two Electron Energy | 6429.03296934 | Eh |
| Potential Energy | -4092.62548871 | Eh |
| Kinetic Energy | 2003.04002316 | Eh |
| Virial Ratio | 2.04320705 | |
| MP2 Energy | -2092.93618182 | Eh |
| Dispersion correction | -0.081742767 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.41331 | 60.19138 | -2.22193 |
| y | -29.91319 | 28.31361 | -1.59958 |
| z | 29.70958 | -28.36053 | 1.34905 |
| μ [Debye] | 7.75794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.58546555 | Eh |
| CPCM Dielectric | -0.01684737 | Eh |
| Nuclear Repulsion | 5656.00681104 | Eh |
| MP2 Energy | -2092.93618182 | Eh |
| Dispersion correction | -0.081742767 | Eh |
Report data
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