GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-13-t1 9d-mejohnphos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/504 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.089796 |
| Pd1 | C9 | 2.308389 |
| Pd1 | C10 | 2.373027 |
| Pd1 | O2 | 1.993226 |
| Pd1 | P28 | 2.257864 |
| O2 | H3 | 0.978021 |
| O4 | B7 | 1.577450 |
| O4 | H6 | 0.982175 |
| O5 | H26 | 0.972096 |
| O5 | B7 | 1.460319 |
| B7 | C9 | 1.650219 |
| B7 | O8 | 1.433736 |
| O8 | H27 | 0.973159 |
| C9 | C11 | 1.442354 |
| C9 | C10 | 1.415706 |
| C10 | H21 | 1.102179 |
| C10 | C14 | 1.440663 |
| C11 | C12 | 1.379630 |
| C11 | H19 | 1.100395 |
| C12 | H20 | 1.102129 |
| C12 | C13 | 1.435079 |
| C13 | C18 | 1.422552 |
| C13 | C14 | 1.439510 |
| C14 | C15 | 1.421335 |
| C15 | C16 | 1.391465 |
| C15 | H24 | 1.101590 |
| C16 | H25 | 1.100572 |
| C16 | C17 | 1.417601 |
| C17 | H22 | 1.100559 |
| C17 | C18 | 1.390517 |
| C18 | H23 | 1.101344 |
| P28 | C29 | 1.841384 |
| P28 | C54 | 1.837206 |
| P28 | C50 | 1.829443 |
| C29 | C38 | 1.421105 |
| C29 | C30 | 1.410173 |
| C30 | H31 | 1.099008 |
| C30 | C32 | 1.401608 |
| C32 | C34 | 1.401610 |
| C32 | H33 | 1.100369 |
| C34 | C36 | 1.401673 |
| C34 | H35 | 1.100471 |
| C36 | C38 | 1.409193 |
| C36 | H37 | 1.100572 |
| C38 | C39 | 1.493779 |
| C39 | C48 | 1.409204 |
| C39 | C40 | 1.412719 |
| C40 | C42 | 1.402077 |
| C40 | H41 | 1.100156 |
| C42 | C44 | 1.404212 |
| C42 | H43 | 1.100410 |
| C44 | H47 | 1.098906 |
| C44 | C45 | 1.404625 |
| C45 | H46 | 1.100552 |
| C45 | C48 | 1.405351 |
| C48 | H49 | 1.100583 |
| C50 | H52 | 1.106912 |
| C50 | H51 | 1.107084 |
| C50 | H53 | 1.107512 |
| C54 | H57 | 1.107021 |
| C54 | H55 | 1.104451 |
| C54 | H56 | 1.107722 |
Solvation input
| CPCM Dielectric | -0.01852655Eh |
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 | -1721.00620403 | Eh |
| Nuclear Repulsion | 3697.50088640 | Eh |
| Electronic Energy | -5418.50709044 | Eh |
| One Electron Energy | -9769.52138200 | Eh |
| Two Electron Energy | 4351.01429156 | Eh |
| Potential Energy | -3357.07323364 | Eh |
| Kinetic Energy | 1636.06702960 | Eh |
| Virial Ratio | 2.05191668 | |
| MP2 Energy | -1723.60314267 | Eh |
| Dispersion correction | -0.057243384 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.27091 | -29.14226 | 2.12865 |
| y | -10.20986 | 10.68743 | 0.47757 |
| z | -33.92551 | 33.60864 | -0.31687 |
| μ [Debye] | 5.60329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1721.00620403 | Eh |
| CPCM Dielectric | -0.01852655 | Eh |
| Nuclear Repulsion | 3697.5008864 | Eh |
| MP2 Energy | -1723.60314267 | Eh |
| Dispersion correction | -0.057243384 | Eh |
Report data
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