GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-15-t2/3l-phdavephos-15-t2-orcasp 3l-phdavephos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4340 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H35BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.010975 |
| Pd1 | O2 | 1.986159 |
| Pd1 | O4 | 2.185124 |
| Pd1 | P28 | 2.433805 |
| O2 | H3 | 0.977773 |
| O4 | H6 | 0.987694 |
| O4 | B7 | 1.395138 |
| O5 | B7 | 1.361282 |
| O5 | H26 | 0.984822 |
| B7 | O8 | 1.370729 |
| O8 | H27 | 0.973608 |
| C9 | C10 | 1.396633 |
| C9 | C11 | 1.431496 |
| C10 | H21 | 1.102814 |
| C10 | C14 | 1.430278 |
| C11 | H19 | 1.100538 |
| C11 | C12 | 1.386791 |
| C12 | H20 | 1.102554 |
| C12 | C13 | 1.426643 |
| C13 | C18 | 1.425090 |
| C13 | C14 | 1.442417 |
| C14 | C15 | 1.425937 |
| C15 | H24 | 1.101572 |
| C15 | C16 | 1.387671 |
| C16 | H25 | 1.100855 |
| C16 | C17 | 1.421220 |
| C17 | H22 | 1.100702 |
| C17 | C18 | 1.387826 |
| C18 | H23 | 1.101703 |
| P28 | C29 | 1.844148 |
| P28 | C40 | 1.858931 |
| P28 | C51 | 1.862811 |
| C29 | C30 | 1.412664 |
| C29 | C38 | 1.409929 |
| C30 | C32 | 1.403373 |
| C30 | H31 | 1.103759 |
| C32 | C34 | 1.404456 |
| C32 | H33 | 1.100984 |
| C34 | C36 | 1.403992 |
| C34 | H35 | 1.100865 |
| C36 | C38 | 1.404310 |
| C36 | H37 | 1.101031 |
| C38 | H39 | 1.099428 |
| C40 | C41 | 1.410310 |
| C40 | C49 | 1.411571 |
| C41 | C43 | 1.404320 |
| C41 | H42 | 1.100035 |
| C43 | C45 | 1.403035 |
| C43 | H44 | 1.100890 |
| C45 | H46 | 1.100733 |
| C45 | C47 | 1.404358 |
| C47 | H48 | 1.100699 |
| C47 | C49 | 1.401783 |
| C49 | H50 | 1.098538 |
| C51 | C52 | 1.411765 |
| C51 | C60 | 1.426198 |
| C52 | H59 | 1.099904 |
| C52 | C53 | 1.401488 |
| C53 | H54 | 1.100393 |
| C53 | C55 | 1.401356 |
| C55 | H56 | 1.100538 |
| C55 | C57 | 1.399674 |
| C57 | H58 | 1.100632 |
| C57 | C60 | 1.415333 |
| C60 | C61 | 1.490707 |
| C61 | C62 | 1.415433 |
| C61 | C70 | 1.430361 |
| C62 | H63 | 1.101629 |
| C62 | C64 | 1.405006 |
| C64 | H65 | 1.099495 |
| C64 | C66 | 1.403100 |
| C66 | C68 | 1.399421 |
| C66 | H67 | 1.100351 |
| C68 | H69 | 1.096853 |
| C68 | C70 | 1.418451 |
| C70 | N71 | 1.403976 |
| N71 | C72 | 1.455674 |
| N71 | C76 | 1.458859 |
| C72 | H75 | 1.117975 |
| C72 | H73 | 1.106652 |
| C72 | H74 | 1.111054 |
| C76 | H79 | 1.107502 |
| C76 | H77 | 1.104917 |
| C76 | H78 | 1.117485 |
Solvation input
| CPCM Dielectric | -0.01830692Eh |
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 | -2236.85450465 | Eh |
| Nuclear Repulsion | 6097.57798294 | Eh |
| Electronic Energy | -8334.43248759 | Eh |
| One Electron Energy | -15255.40432076 | Eh |
| Two Electron Energy | 6920.97183317 | Eh |
| Potential Energy | -4386.55309880 | Eh |
| Kinetic Energy | 2149.69859414 | Eh |
| Virial Ratio | 2.04054332 | |
| MP2 Energy | -2240.39304802 | Eh |
| Dispersion correction | -0.083081997 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.58239 | 54.45357 | -2.12882 |
| y | -4.04844 | 3.00955 | -1.03889 |
| z | 7.15114 | -6.19676 | 0.95438 |
| μ [Debye] | 6.49131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.85450465 | Eh |
| CPCM Dielectric | -0.01830692 | Eh |
| Nuclear Repulsion | 6097.57798294 | Eh |
| MP2 Energy | -2240.39304802 | Eh |
| Dispersion correction | -0.083081997 | Eh |
Report data
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