GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-03-c1 3a-iprjohnphos-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1539 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.274643 |
| Pd1 | O2 | 1.999007 |
| Pd1 | O4 | 2.107525 |
| Pd1 | C10 | 2.332302 |
| Pd1 | C9 | 2.278493 |
| O2 | H3 | 0.979242 |
| O4 | B7 | 1.577053 |
| O4 | H6 | 0.979999 |
| O5 | B7 | 1.436656 |
| O5 | H26 | 0.971345 |
| B7 | O8 | 1.447988 |
| B7 | C9 | 1.657052 |
| O8 | H27 | 0.972642 |
| C9 | C11 | 1.443169 |
| C9 | C10 | 1.423799 |
| C10 | C14 | 1.445700 |
| C10 | H21 | 1.104511 |
| C11 | C12 | 1.375952 |
| C11 | H19 | 1.101171 |
| C12 | H20 | 1.101706 |
| C12 | C13 | 1.437481 |
| C13 | C14 | 1.435909 |
| C13 | C18 | 1.421311 |
| C14 | C15 | 1.420042 |
| C15 | H24 | 1.101001 |
| C15 | C16 | 1.392593 |
| C16 | H25 | 1.100589 |
| C16 | C17 | 1.416880 |
| C17 | H22 | 1.100596 |
| C17 | C18 | 1.392092 |
| C18 | H23 | 1.101360 |
| P28 | C60 | 1.884772 |
| P28 | C29 | 1.850290 |
| P28 | C50 | 1.875298 |
| C29 | C30 | 1.426580 |
| C29 | C48 | 1.410065 |
| C30 | C42 | 1.409770 |
| C30 | C31 | 1.493716 |
| C31 | C40 | 1.409639 |
| C31 | C32 | 1.412856 |
| C32 | C33 | 1.402686 |
| C32 | H39 | 1.100802 |
| C33 | H34 | 1.100734 |
| C33 | C35 | 1.405904 |
| C35 | H36 | 1.100722 |
| C35 | C37 | 1.403371 |
| C37 | C40 | 1.404140 |
| C37 | H38 | 1.100019 |
| C40 | H41 | 1.098258 |
| C42 | H43 | 1.100556 |
| C42 | C44 | 1.401858 |
| C44 | C45 | 1.400026 |
| C44 | H47 | 1.100485 |
| C45 | H46 | 1.100458 |
| C45 | C48 | 1.401989 |
| C48 | H49 | 1.096807 |
| C50 | C52 | 1.533516 |
| C50 | H51 | 1.110609 |
| C50 | C56 | 1.535924 |
| C52 | H55 | 1.107497 |
| C52 | H54 | 1.106751 |
| C52 | H53 | 1.110035 |
| C56 | H59 | 1.109357 |
| C56 | H57 | 1.106367 |
| C56 | H58 | 1.107943 |
| C60 | C66 | 1.533238 |
| C60 | C62 | 1.533794 |
| C60 | H61 | 1.109543 |
| C62 | H65 | 1.108151 |
| C62 | H63 | 1.109940 |
| C62 | H64 | 1.107032 |
| C66 | H68 | 1.106429 |
| C66 | H69 | 1.109753 |
| C66 | H67 | 1.106348 |
Solvation input
| CPCM Dielectric | -0.01802976Eh |
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 | -1877.69043654 | Eh |
| Nuclear Repulsion | 4696.38594127 | Eh |
| Electronic Energy | -6574.07637781 | Eh |
| One Electron Energy | -11972.84120607 | Eh |
| Two Electron Energy | 5398.76482827 | Eh |
| Potential Energy | -3669.74119245 | Eh |
| Kinetic Energy | 1792.05075591 | Eh |
| Virial Ratio | 2.04778865 | |
| MP2 Energy | -1880.62721501 | Eh |
| Dispersion correction | -0.072556210 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 107.40254 | -103.38399 | 4.01856 |
| y | -14.64359 | 13.96763 | -0.67595 |
| z | 51.21381 | -51.14437 | 0.06945 |
| μ [Debye] | 10.35936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.69043654 | Eh |
| CPCM Dielectric | -0.01802976 | Eh |
| Nuclear Repulsion | 4696.38594127 | Eh |
| MP2 Energy | -1880.62721501 | Eh |
| Dispersion correction | -0.072556210 | Eh |
Report data
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