GENERAL INFO
| Title: | /9g-pet3/9g-pet3-39-t2-lig 9g-pet3-39-t2-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/316 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H41BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.364563 |
| Pd1 | O2 | 1.980579 |
| Pd1 | O4 | 2.162938 |
| Pd1 | C9 | 2.029550 |
| O2 | H3 | 0.977854 |
| O4 | B7 | 1.385574 |
| O4 | H6 | 1.041889 |
| O5 | B7 | 1.372982 |
| O5 | H26 | 0.988326 |
| B7 | O8 | 1.374222 |
| O8 | H27 | 0.973537 |
| C9 | C10 | 1.396187 |
| C9 | C11 | 1.433037 |
| C10 | C14 | 1.429337 |
| C10 | H21 | 1.103597 |
| C11 | C12 | 1.388095 |
| C11 | H19 | 1.101678 |
| C12 | C13 | 1.426408 |
| C12 | H20 | 1.102538 |
| C13 | C14 | 1.443737 |
| C13 | C18 | 1.425558 |
| C14 | C15 | 1.427037 |
| C15 | C16 | 1.387598 |
| C15 | H24 | 1.101860 |
| C16 | H25 | 1.100921 |
| C16 | C17 | 1.421701 |
| C17 | H22 | 1.100700 |
| C17 | C18 | 1.387774 |
| C18 | H23 | 1.101817 |
| P28 | C29 | 1.857640 |
| P28 | C34 | 1.857083 |
| P28 | C39 | 1.850433 |
| C29 | H66 | 1.111965 |
| C29 | H67 | 1.111505 |
| C29 | C30 | 1.531777 |
| C30 | H33 | 1.108738 |
| C30 | H31 | 1.108532 |
| C30 | H32 | 1.109592 |
| C34 | H71 | 1.111598 |
| C34 | C35 | 1.529927 |
| C34 | H70 | 1.110793 |
| C35 | H36 | 1.109000 |
| C35 | H38 | 1.107756 |
| C35 | H37 | 1.109150 |
| C39 | C40 | 1.527192 |
| C39 | H68 | 1.110779 |
| C39 | H69 | 1.110839 |
| C40 | H42 | 1.109653 |
| C40 | H41 | 1.109343 |
| C40 | H43 | 1.108833 |
| P44 | C55 | 1.860190 |
| P44 | C45 | 1.855508 |
| P44 | C50 | 1.866437 |
| C45 | C46 | 1.530399 |
| C45 | H65 | 1.112154 |
| C45 | H64 | 1.110399 |
| C46 | H48 | 1.108931 |
| C46 | H49 | 1.108993 |
| C46 | H47 | 1.109332 |
| C50 | H60 | 1.112326 |
| C50 | C51 | 1.531693 |
| C50 | H61 | 1.111587 |
| C51 | H52 | 1.109304 |
| C51 | H53 | 1.109165 |
| C51 | H54 | 1.108022 |
| C55 | H62 | 1.109305 |
| C55 | C56 | 1.530004 |
| C55 | H63 | 1.111981 |
| C56 | H59 | 1.109021 |
| C56 | H57 | 1.112111 |
| C56 | H58 | 1.110280 |
Solvation input
| CPCM Dielectric | -0.01481924Eh |
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 | -1994.98091963 | Eh |
| Nuclear Repulsion | 3988.04474263 | Eh |
| Electronic Energy | -5983.02566226 | Eh |
| One Electron Energy | -10730.67492565 | Eh |
| Two Electron Energy | 4747.64926339 | Eh |
| Potential Energy | -3904.84348540 | Eh |
| Kinetic Energy | 1909.86256577 | Eh |
| Virial Ratio | 2.04456779 | |
| MP2 Energy | -1997.6292796 | Eh |
| Dispersion correction | -0.060235391 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.90070 | -34.39601 | -1.49531 |
| y | 81.72360 | -80.15594 | 1.56766 |
| z | -41.44918 | 39.94883 | -1.50035 |
| μ [Debye] | 6.69827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1994.98091963 | Eh |
| CPCM Dielectric | -0.01481924 | Eh |
| Nuclear Repulsion | 3988.04474263 | Eh |
| MP2 Energy | -1997.6292796 | Eh |
| Dispersion correction | -0.060235391 | Eh |
Report data
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