GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-01-rxt 9c-etjohnphos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/581 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.113669 |
| Pd1 | O2 | 1.997775 |
| Pd1 | P28 | 2.207942 |
| Pd1 | O4 | 2.187959 |
| O2 | H3 | 0.979242 |
| O4 | B7 | 1.546466 |
| O4 | H6 | 0.976922 |
| O5 | B7 | 1.430470 |
| O5 | H26 | 0.971110 |
| B7 | O8 | 1.557801 |
| B7 | C9 | 1.611873 |
| O8 | H27 | 0.983121 |
| C9 | C10 | 1.393545 |
| C9 | C11 | 1.430675 |
| C10 | H21 | 1.102179 |
| C10 | C14 | 1.425395 |
| C11 | C12 | 1.387030 |
| C11 | H19 | 1.103155 |
| C12 | C13 | 1.426120 |
| C12 | H20 | 1.102197 |
| C13 | C18 | 1.426047 |
| C13 | C14 | 1.443433 |
| C14 | C15 | 1.426895 |
| C15 | C16 | 1.387230 |
| C15 | H24 | 1.101797 |
| C16 | H25 | 1.100895 |
| C16 | C17 | 1.422170 |
| C17 | H22 | 1.100854 |
| C17 | C18 | 1.387537 |
| C18 | H23 | 1.101804 |
| P28 | C29 | 1.842332 |
| P28 | C50 | 1.854883 |
| P28 | C57 | 1.852079 |
| C29 | C30 | 1.411390 |
| C29 | C38 | 1.421236 |
| C30 | C31 | 1.401300 |
| C30 | H37 | 1.099498 |
| C31 | C33 | 1.401752 |
| C31 | H32 | 1.100377 |
| C33 | C35 | 1.401457 |
| C33 | H34 | 1.100454 |
| C35 | C38 | 1.410117 |
| C35 | H36 | 1.100531 |
| C38 | C39 | 1.496259 |
| C39 | C40 | 1.408809 |
| C39 | C48 | 1.413985 |
| C40 | C42 | 1.406535 |
| C40 | H41 | 1.100887 |
| C42 | C44 | 1.405563 |
| C42 | H43 | 1.100529 |
| C44 | H45 | 1.099909 |
| C44 | C46 | 1.404976 |
| C46 | H47 | 1.100860 |
| C46 | C48 | 1.403945 |
| C48 | H49 | 1.099701 |
| C50 | H52 | 1.109846 |
| C50 | H51 | 1.111574 |
| C50 | C53 | 1.529572 |
| C53 | H56 | 1.107504 |
| C53 | H54 | 1.108497 |
| C53 | H55 | 1.107754 |
| C57 | C60 | 1.531837 |
| C57 | H59 | 1.111540 |
| C57 | H58 | 1.108578 |
| C60 | H63 | 1.106465 |
| C60 | H61 | 1.108708 |
| C60 | H62 | 1.106612 |
Solvation input
| CPCM Dielectric | -0.01795703Eh |
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 | -1799.36357088 | Eh |
| Nuclear Repulsion | 4036.21398653 | Eh |
| Electronic Energy | -5835.57755742 | Eh |
| One Electron Energy | -10550.20943693 | Eh |
| Two Electron Energy | 4714.63187951 | Eh |
| Potential Energy | -3513.36365702 | Eh |
| Kinetic Energy | 1714.00008614 | Eh |
| Virial Ratio | 2.04980366 | |
| MP2 Energy | -1802.11719531 | Eh |
| Dispersion correction | -0.061812433 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.17826 | 39.84001 | 1.66175 |
| y | -41.09092 | 39.44524 | -1.64568 |
| z | 56.08400 | -54.85777 | 1.22622 |
| μ [Debye] | 6.71213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.36357088 | Eh |
| CPCM Dielectric | -0.01795703 | Eh |
| Nuclear Repulsion | 4036.21398653 | Eh |
| MP2 Energy | -1802.11719531 | Eh |
| Dispersion correction | -0.061812433 | Eh |
Report data
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