GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-15-t2/3k-phjohnphos-15-t2-orcasp 3k-phjohnphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4394 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.984147 |
| Pd1 | C9 | 2.022370 |
| Pd1 | O4 | 2.183263 |
| Pd1 | P28 | 2.399683 |
| O2 | H3 | 0.977917 |
| O4 | B6 | 1.395103 |
| O4 | H5 | 0.982211 |
| B6 | O7 | 1.370394 |
| B6 | O8 | 1.360734 |
| O7 | H26 | 0.973449 |
| O8 | H27 | 0.985833 |
| C9 | C11 | 1.431940 |
| C9 | C10 | 1.397070 |
| C10 | C14 | 1.429644 |
| C10 | H21 | 1.102939 |
| C11 | C12 | 1.386911 |
| C11 | H19 | 1.100467 |
| C12 | C13 | 1.426386 |
| C12 | H20 | 1.102551 |
| C13 | C18 | 1.425118 |
| C13 | C14 | 1.442290 |
| C14 | C15 | 1.426065 |
| C15 | C16 | 1.387578 |
| C15 | H24 | 1.101595 |
| C16 | C17 | 1.421330 |
| C16 | H25 | 1.100861 |
| C17 | H22 | 1.100711 |
| C17 | C18 | 1.387799 |
| C18 | H23 | 1.101704 |
| P28 | C50 | 1.843807 |
| P28 | C29 | 1.845169 |
| P28 | C61 | 1.842480 |
| C29 | C48 | 1.408982 |
| C29 | C30 | 1.420773 |
| C30 | C42 | 1.409114 |
| C30 | C31 | 1.496816 |
| C31 | C32 | 1.410874 |
| C31 | C40 | 1.413078 |
| C32 | H33 | 1.099239 |
| C32 | C34 | 1.407280 |
| C34 | H35 | 1.100821 |
| C34 | C36 | 1.407052 |
| C36 | C38 | 1.403631 |
| C36 | H37 | 1.100504 |
| C38 | H39 | 1.099848 |
| C38 | C40 | 1.403642 |
| C40 | H41 | 1.099726 |
| C42 | H43 | 1.100709 |
| C42 | C44 | 1.402680 |
| C44 | H45 | 1.100549 |
| C44 | C46 | 1.402005 |
| C46 | H47 | 1.100492 |
| C46 | C48 | 1.402274 |
| C48 | H49 | 1.099916 |
| C50 | C59 | 1.408775 |
| C50 | C51 | 1.411547 |
| C51 | H52 | 1.101612 |
| C51 | C53 | 1.401135 |
| C53 | C55 | 1.404977 |
| C53 | H54 | 1.100334 |
| C55 | H56 | 1.100560 |
| C55 | C57 | 1.403536 |
| C57 | C59 | 1.404674 |
| C57 | H58 | 1.100876 |
| C59 | H60 | 1.100735 |
| C61 | C70 | 1.411051 |
| C61 | C62 | 1.411546 |
| C62 | C64 | 1.403695 |
| C62 | H63 | 1.107239 |
| C64 | C66 | 1.404257 |
| C64 | H65 | 1.101022 |
| C66 | C68 | 1.404538 |
| C66 | H67 | 1.101015 |
| C68 | C70 | 1.402944 |
| C68 | H69 | 1.100877 |
| C70 | H71 | 1.100636 |
Solvation input
| CPCM Dielectric | -0.02000708Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2103.32405324 | Eh |
| Nuclear Repulsion | 5282.18215029 | Eh |
| Electronic Energy | -7385.50620353 | Eh |
| One Electron Energy | -13446.31475670 | Eh |
| Two Electron Energy | 6060.80855317 | Eh |
| Potential Energy | -4120.02071856 | Eh |
| Kinetic Energy | 2016.69666532 | Eh |
| Virial Ratio | 2.04295509 | |
| MP2 Energy | -2106.59670883 | Eh |
| Dispersion correction | -0.073794248 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.01300 | -39.85992 | 2.15307 |
| y | -8.25572 | 8.21580 | -0.03992 |
| z | 18.91425 | -16.96537 | 1.94888 |
| μ [Debye] | 7.38236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.32405324 | Eh |
| CPCM Dielectric | -0.02000708 | Eh |
| Nuclear Repulsion | 5282.18215029 | Eh |
| MP2 Energy | -2106.59670883 | Eh |
| Dispersion correction | -0.073794248 | Eh |
Report data
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