GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-14-ts-t1-t2 9d-mejohnphos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/502 |
| 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 | O2 | 1.988519 |
| Pd1 | C9 | 2.162750 |
| Pd1 | O4 | 2.086081 |
| Pd1 | P28 | 2.270145 |
| O2 | H3 | 0.977617 |
| O4 | B7 | 1.499791 |
| O4 | H6 | 0.982893 |
| O5 | B7 | 1.411004 |
| O5 | H27 | 0.971711 |
| B7 | O8 | 1.418557 |
| O8 | H26 | 0.972346 |
| C9 | C11 | 1.439856 |
| C9 | C10 | 1.401897 |
| C10 | H21 | 1.102432 |
| C10 | C14 | 1.423687 |
| C11 | H19 | 1.101155 |
| C11 | C12 | 1.384293 |
| C12 | C13 | 1.428705 |
| C12 | H20 | 1.101995 |
| C13 | C18 | 1.424094 |
| C13 | C14 | 1.444182 |
| C14 | C15 | 1.426874 |
| C15 | H24 | 1.101433 |
| C15 | C16 | 1.386813 |
| C16 | C17 | 1.421641 |
| C16 | H25 | 1.100591 |
| C17 | C18 | 1.388487 |
| C17 | H22 | 1.100803 |
| C18 | H23 | 1.101465 |
| P28 | C54 | 1.831740 |
| P28 | C29 | 1.843404 |
| P28 | C50 | 1.841657 |
| C29 | C30 | 1.423265 |
| C29 | C48 | 1.410372 |
| C30 | C42 | 1.409613 |
| C30 | C31 | 1.492926 |
| C31 | C40 | 1.411048 |
| C31 | C32 | 1.411571 |
| C32 | C33 | 1.406588 |
| C32 | H39 | 1.101155 |
| C33 | H34 | 1.101643 |
| C33 | C35 | 1.406000 |
| C35 | C37 | 1.404241 |
| C35 | H36 | 1.100537 |
| C37 | C40 | 1.403637 |
| C37 | H38 | 1.100620 |
| C40 | H41 | 1.101080 |
| C42 | H43 | 1.100753 |
| C42 | C44 | 1.401665 |
| C44 | H45 | 1.100444 |
| C44 | C46 | 1.401183 |
| C46 | H47 | 1.100354 |
| C46 | C48 | 1.401888 |
| C48 | H49 | 1.098100 |
| C50 | H52 | 1.107973 |
| C50 | H51 | 1.107446 |
| C50 | H53 | 1.105600 |
| C54 | H55 | 1.106994 |
| C54 | H57 | 1.107701 |
| C54 | H56 | 1.107685 |
Solvation input
| CPCM Dielectric | -0.01817608Eh |
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 | -1720.99095684 | Eh |
| Nuclear Repulsion | 3555.26938304 | Eh |
| Electronic Energy | -5276.26033988 | Eh |
| One Electron Energy | -9484.45323407 | Eh |
| Two Electron Energy | 4208.19289419 | Eh |
| Potential Energy | -3357.00208959 | Eh |
| Kinetic Energy | 1636.01113275 | Eh |
| Virial Ratio | 2.05194330 | |
| MP2 Energy | -1723.58442989 | Eh |
| Dispersion correction | -0.054804026 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.03245 | -18.80502 | 2.22743 |
| y | 21.38955 | -22.19420 | -0.80465 |
| z | 41.73878 | -41.93315 | -0.19437 |
| μ [Debye] | 6.04001 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1720.99095684 | Eh |
| CPCM Dielectric | -0.01817608 | Eh |
| Nuclear Repulsion | 3555.26938304 | Eh |
| MP2 Energy | -1723.58442989 | Eh |
| Dispersion correction | -0.054804026 | Eh |
Report data
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