GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-95-lpd0boh3/3e-pcy3-95-lpd0boh3-orcasp 3e-pcy3-95-lpd0boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4784 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H36BO3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P9 | 2.186506 |
| Pd1 | O2 | 2.230046 |
| O2 | H8 | 0.972462 |
| O2 | B3 | 1.404905 |
| B3 | O4 | 1.370847 |
| B3 | O6 | 1.359067 |
| O4 | H5 | 0.973241 |
| O6 | H7 | 1.012801 |
| P9 | C27 | 1.887407 |
| P9 | C10 | 1.882999 |
| P9 | C44 | 1.899560 |
| C10 | C11 | 1.537324 |
| C10 | H23 | 1.112646 |
| C10 | C24 | 1.540347 |
| C11 | C14 | 1.536926 |
| C11 | H13 | 1.112134 |
| C11 | H12 | 1.110898 |
| C14 | H15 | 1.110641 |
| C14 | C17 | 1.534316 |
| C14 | H16 | 1.113584 |
| C17 | H18 | 1.110416 |
| C17 | H22 | 1.113745 |
| C17 | C19 | 1.534856 |
| C19 | C24 | 1.534828 |
| C19 | H20 | 1.113680 |
| C19 | H21 | 1.110435 |
| C24 | H26 | 1.111132 |
| C24 | H25 | 1.111241 |
| C27 | C28 | 1.539669 |
| C27 | C40 | 1.540133 |
| C27 | H43 | 1.113903 |
| C28 | C31 | 1.534703 |
| C28 | H30 | 1.114202 |
| C28 | H29 | 1.108465 |
| C31 | H39 | 1.113866 |
| C31 | H32 | 1.110521 |
| C31 | C33 | 1.531901 |
| C33 | H38 | 1.110436 |
| C33 | H34 | 1.113211 |
| C33 | C35 | 1.531890 |
| C35 | H36 | 1.110464 |
| C35 | C40 | 1.535251 |
| C35 | H37 | 1.113766 |
| C40 | H41 | 1.114236 |
| C40 | H42 | 1.108610 |
| C44 | H60 | 1.115065 |
| C44 | C57 | 1.539837 |
| C44 | C45 | 1.543584 |
| C45 | H46 | 1.107696 |
| C45 | C48 | 1.533879 |
| C45 | H47 | 1.113526 |
| C48 | C50 | 1.532064 |
| C48 | H49 | 1.110331 |
| C48 | H56 | 1.113932 |
| C50 | C52 | 1.532055 |
| C50 | H55 | 1.110451 |
| C50 | H51 | 1.113211 |
| C52 | H54 | 1.110642 |
| C52 | C57 | 1.536650 |
| C52 | H53 | 1.113674 |
| C57 | H59 | 1.108390 |
| C57 | H58 | 1.113958 |
Solvation input
| CPCM Dielectric | -0.00760002Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| B | 1.9200 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1423.94143602 | Eh |
| Nuclear Repulsion | 2717.52210298 | Eh |
| Electronic Energy | -4141.46353901 | Eh |
| One Electron Energy | -7410.37453475 | Eh |
| Two Electron Energy | 3268.91099574 | Eh |
| Potential Energy | -2764.55265572 | Eh |
| Kinetic Energy | 1340.61121969 | Eh |
| Virial Ratio | 2.06215838 | |
| MP2 Energy | -1426.11579464 | Eh |
| Dispersion correction | -0.046197463 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 134.10015 | -133.76723 | 0.33292 |
| y | 54.87938 | -54.77015 | 0.10923 |
| z | 26.74557 | -26.49299 | 0.25259 |
| μ [Debye] | 1.09788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1423.94143602 | Eh |
| CPCM Dielectric | -0.00760002 | Eh |
| Nuclear Repulsion | 2717.52210298 | Eh |
| MP2 Energy | -1426.11579464 | Eh |
| Dispersion correction | -0.046197463 | Eh |
Report data
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