GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn16-t2-h2o/3m-cyjohnphos-6cn16-t2-h2o-orcasp 3m_cyjohnphos_6cn16_t2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5496 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 1.981004 |
| Pd1 | C12 | 2.028853 |
| Pd1 | O2 | 2.168387 |
| Pd1 | P30 | 2.416142 |
| O2 | H3 | 0.986504 |
| O2 | B4 | 1.409671 |
| B4 | O5 | 1.345611 |
| B4 | O6 | 1.378558 |
| O5 | H28 | 1.006867 |
| O6 | H29 | 0.973618 |
| O7 | H8 | 0.976739 |
| O9 | H11 | 1.001830 |
| O9 | H10 | 0.978683 |
| C12 | C14 | 1.433652 |
| C12 | C13 | 1.395100 |
| C13 | C17 | 1.423994 |
| C13 | H24 | 1.100744 |
| C14 | C15 | 1.389151 |
| C14 | H22 | 1.103258 |
| C15 | H23 | 1.102101 |
| C15 | C16 | 1.425682 |
| C16 | C17 | 1.443170 |
| C16 | C21 | 1.419879 |
| C17 | C18 | 1.428084 |
| C18 | C19 | 1.382138 |
| C18 | H26 | 1.101341 |
| C19 | H27 | 1.099223 |
| C19 | C20 | 1.433523 |
| C20 | C21 | 1.398539 |
| C20 | C86 | 1.433195 |
| C21 | H25 | 1.100239 |
| P30 | C31 | 1.862738 |
| P30 | C52 | 1.875728 |
| P30 | C69 | 1.873496 |
| C31 | C32 | 1.426617 |
| C31 | C50 | 1.414820 |
| C32 | C33 | 1.490059 |
| C32 | C44 | 1.415886 |
| C33 | C34 | 1.417745 |
| C33 | C42 | 1.412445 |
| C34 | C36 | 1.405666 |
| C34 | H35 | 1.100761 |
| C36 | H37 | 1.099933 |
| C36 | C38 | 1.404038 |
| C38 | H39 | 1.100100 |
| C38 | C40 | 1.403203 |
| C40 | C42 | 1.403800 |
| C40 | H41 | 1.099816 |
| C42 | H43 | 1.096269 |
| C44 | H45 | 1.100381 |
| C44 | C46 | 1.398054 |
| C46 | H49 | 1.100393 |
| C46 | C47 | 1.401476 |
| C47 | C50 | 1.399939 |
| C47 | H48 | 1.100371 |
| C50 | H51 | 1.098300 |
| C52 | H65 | 1.112579 |
| C52 | C66 | 1.541045 |
| C52 | C53 | 1.540393 |
| C53 | H63 | 1.110415 |
| C53 | C54 | 1.534101 |
| C53 | H64 | 1.109091 |
| C54 | H55 | 1.110092 |
| C54 | H56 | 1.113959 |
| C54 | C57 | 1.533435 |
| C57 | C60 | 1.533084 |
| C57 | H58 | 1.110143 |
| C57 | H59 | 1.111998 |
| C60 | H62 | 1.110046 |
| C60 | C66 | 1.535531 |
| C60 | H61 | 1.114107 |
| C66 | H68 | 1.108963 |
| C66 | H67 | 1.110074 |
| C69 | H82 | 1.113245 |
| C69 | C83 | 1.536158 |
| C69 | C70 | 1.538054 |
| C70 | H80 | 1.107713 |
| C70 | H81 | 1.114078 |
| C70 | C71 | 1.535413 |
| C71 | H73 | 1.112606 |
| C71 | H72 | 1.110313 |
| C71 | C74 | 1.532671 |
| C74 | C77 | 1.533034 |
| C74 | H76 | 1.113710 |
| C74 | H75 | 1.110267 |
| C77 | H78 | 1.113013 |
| C77 | H79 | 1.110426 |
| C77 | C83 | 1.536952 |
| C83 | H85 | 1.109872 |
| C83 | H84 | 1.111880 |
| C86 | N87 | 1.174921 |
Solvation input
| CPCM Dielectric | -0.02026707Eh |
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 | -2278.69990574 | Eh |
| Nuclear Repulsion | 6279.25055603 | Eh |
| Electronic Energy | -8557.95046177 | Eh |
| One Electron Energy | -15673.35076192 | Eh |
| Two Electron Energy | 7115.40030015 | Eh |
| Potential Energy | -4470.13367994 | Eh |
| Kinetic Energy | 2191.43377420 | Eh |
| Virial Ratio | 2.03982148 | |
| MP2 Energy | -2282.34503082 | Eh |
| Dispersion correction | -0.083349260 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.58917 | 53.00870 | -4.58047 |
| y | -9.29722 | 7.89837 | -1.39885 |
| z | 15.40369 | -15.30792 | 0.09577 |
| μ [Debye] | 12.17589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2278.69990574 | Eh |
| CPCM Dielectric | -0.02026707 | Eh |
| Nuclear Repulsion | 6279.25055603 | Eh |
| MP2 Energy | -2282.34503082 | Eh |
| Dispersion correction | -0.083349260 | Eh |
Report data
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