GENERAL INFO
| Title: | /9h-pme3/9h-pme3-41-p1-boh3/9h-pme3-41-p1-boh3-orcasp 9h-pme3-41-p1-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2764 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H29BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.041325 |
| Pd1 | O2 | 2.052100 |
| Pd1 | P28 | 2.384158 |
| Pd1 | P32 | 2.261263 |
| O2 | H3 | 0.977535 |
| O4 | H6 | 0.973072 |
| O4 | B7 | 1.383084 |
| O5 | H26 | 0.991883 |
| O5 | B7 | 1.394555 |
| B7 | O8 | 1.365286 |
| O8 | H27 | 1.023593 |
| C9 | C11 | 1.431281 |
| C9 | C10 | 1.393043 |
| C10 | C14 | 1.429529 |
| C10 | H21 | 1.103309 |
| C11 | C12 | 1.388181 |
| C11 | H19 | 1.101779 |
| C12 | C13 | 1.425827 |
| C12 | H20 | 1.102116 |
| C13 | C14 | 1.443032 |
| C13 | C18 | 1.425678 |
| C14 | C15 | 1.426492 |
| C15 | C16 | 1.387316 |
| C15 | H24 | 1.101754 |
| C16 | H25 | 1.100848 |
| C16 | C17 | 1.421631 |
| C17 | H22 | 1.100638 |
| C17 | C18 | 1.387374 |
| C18 | H23 | 1.101569 |
| P28 | C29 | 1.834099 |
| P28 | C30 | 1.846255 |
| P28 | C31 | 1.844883 |
| C29 | H42 | 1.107915 |
| C29 | H43 | 1.105568 |
| C29 | H44 | 1.108371 |
| C30 | H39 | 1.107708 |
| C30 | H41 | 1.109097 |
| C30 | H40 | 1.107377 |
| C31 | H37 | 1.108444 |
| C31 | H36 | 1.106065 |
| C31 | H38 | 1.108525 |
| P32 | C34 | 1.846591 |
| P32 | C33 | 1.840766 |
| P32 | C35 | 1.839529 |
| C33 | H48 | 1.106468 |
| C33 | H49 | 1.108572 |
| C33 | H50 | 1.107551 |
| C34 | H53 | 1.107024 |
| C34 | H52 | 1.106363 |
| C34 | H51 | 1.108726 |
| C35 | H47 | 1.108391 |
| C35 | H45 | 1.106708 |
| C35 | H46 | 1.108277 |
Solvation input
| CPCM Dielectric | -0.01828662Eh |
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 | -1759.97499570 | Eh |
| Nuclear Repulsion | 2826.44384726 | Eh |
| Electronic Energy | -4586.41884297 | Eh |
| One Electron Energy | -8095.53439284 | Eh |
| Two Electron Energy | 3509.11554987 | Eh |
| Potential Energy | -3435.82747533 | Eh |
| Kinetic Energy | 1675.85247963 | Eh |
| Virial Ratio | 2.05019685 | |
| MP2 Energy | -1762.14803506 | Eh |
| Dispersion correction | -0.047729815 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.58724 | -37.07430 | -1.48706 |
| y | -12.07850 | 8.90692 | -3.17159 |
| z | -31.00520 | 32.72553 | 1.72033 |
| μ [Debye] | 9.91948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1759.9749957 | Eh |
| CPCM Dielectric | -0.01828662 | Eh |
| Nuclear Repulsion | 2826.44384726 | Eh |
| MP2 Energy | -1762.14803506 | Eh |
| Dispersion correction | -0.047729815 | Eh |
Report data
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