GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-13-t1/9c-etjohnphos-13-t1-orcasp 9c-etjohnphos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3086 |
| 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 | O2 | 1.993353 |
| Pd1 | C9 | 2.308008 |
| Pd1 | C10 | 2.374792 |
| Pd1 | O4 | 2.090791 |
| Pd1 | P28 | 2.259992 |
| O2 | H3 | 0.978008 |
| O4 | B7 | 1.576702 |
| O4 | H6 | 0.982127 |
| O5 | B7 | 1.459759 |
| O5 | H26 | 0.972080 |
| B7 | C9 | 1.649971 |
| B7 | O8 | 1.434449 |
| O8 | H27 | 0.973161 |
| C9 | C10 | 1.415669 |
| C9 | C11 | 1.442477 |
| C10 | C14 | 1.440856 |
| C10 | H21 | 1.102220 |
| C11 | H19 | 1.100561 |
| C11 | C12 | 1.379709 |
| C12 | H20 | 1.102143 |
| C12 | C13 | 1.435150 |
| C13 | C14 | 1.439609 |
| C13 | C18 | 1.422419 |
| C14 | C15 | 1.421271 |
| C15 | H24 | 1.101627 |
| C15 | C16 | 1.391610 |
| C16 | H25 | 1.100593 |
| C16 | C17 | 1.417481 |
| C17 | C18 | 1.390585 |
| C17 | H22 | 1.100556 |
| C18 | H23 | 1.101360 |
| P28 | C29 | 1.839900 |
| P28 | C50 | 1.844135 |
| P28 | C57 | 1.849641 |
| C29 | C30 | 1.410768 |
| C29 | C38 | 1.421618 |
| C30 | C32 | 1.401720 |
| C30 | H31 | 1.098785 |
| C32 | H33 | 1.100383 |
| C32 | C34 | 1.401558 |
| C34 | C36 | 1.401825 |
| C34 | H35 | 1.100470 |
| C36 | C38 | 1.408974 |
| C36 | H37 | 1.100589 |
| C38 | C39 | 1.493976 |
| C39 | C40 | 1.412914 |
| C39 | C48 | 1.409146 |
| C40 | H41 | 1.100063 |
| C40 | C42 | 1.402250 |
| C42 | H43 | 1.100378 |
| C42 | C44 | 1.404330 |
| C44 | C45 | 1.404756 |
| C44 | H47 | 1.099075 |
| C45 | C48 | 1.405331 |
| C45 | H46 | 1.100546 |
| C48 | H49 | 1.100638 |
| C50 | H52 | 1.109947 |
| C50 | C53 | 1.530818 |
| C50 | H51 | 1.109466 |
| C53 | H54 | 1.108266 |
| C53 | H56 | 1.108892 |
| C53 | H55 | 1.108858 |
| C57 | H59 | 1.109801 |
| C57 | H58 | 1.107211 |
| C57 | C60 | 1.526982 |
| C60 | H61 | 1.109111 |
| C60 | H63 | 1.108856 |
| C60 | H62 | 1.109004 |
Solvation input
| CPCM Dielectric | -0.01831199Eh |
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 | -1799.35810948 | Eh |
| Nuclear Repulsion | 4129.83152955 | Eh |
| Electronic Energy | -5929.18963903 | Eh |
| One Electron Energy | -10737.83443622 | Eh |
| Two Electron Energy | 4808.64479719 | Eh |
| Potential Energy | -3513.41870860 | Eh |
| Kinetic Energy | 1714.06059913 | Eh |
| Virial Ratio | 2.04976342 | |
| MP2 Energy | -1802.11880062 | Eh |
| Dispersion correction | -0.062787819 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.85138 | -32.82511 | 2.02627 |
| y | 0.73810 | -0.42166 | 0.31644 |
| z | 22.96185 | -22.20177 | 0.76008 |
| μ [Debye] | 5.55930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.35810948 | Eh |
| CPCM Dielectric | -0.01831199 | Eh |
| Nuclear Repulsion | 4129.83152955 | Eh |
| MP2 Energy | -1802.11880062 | Eh |
| Dispersion correction | -0.062787819 | Eh |
Report data
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