GENERAL INFO
| Title: | /2e-pipr3/2e-pipr3-41-p1-boh3 2e-pipr3-41-p1-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1933 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H53BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.035359 |
| Pd1 | O2 | 2.086269 |
| Pd1 | P59 | 2.304195 |
| Pd1 | P28 | 2.458169 |
| O2 | H3 | 0.978203 |
| O4 | H6 | 1.021439 |
| O4 | B7 | 1.365921 |
| O5 | H26 | 0.973023 |
| O5 | B7 | 1.382391 |
| B7 | O8 | 1.391138 |
| O8 | H27 | 0.988266 |
| C9 | C11 | 1.429157 |
| C9 | C10 | 1.395970 |
| C10 | C14 | 1.428916 |
| C10 | H21 | 1.103674 |
| C11 | H19 | 1.099245 |
| C11 | C12 | 1.388693 |
| C12 | C13 | 1.424957 |
| C12 | H20 | 1.102119 |
| C13 | C18 | 1.425492 |
| C13 | C14 | 1.442253 |
| C14 | C15 | 1.426378 |
| C15 | H24 | 1.101782 |
| C15 | C16 | 1.387322 |
| C16 | H25 | 1.100848 |
| C16 | C17 | 1.421761 |
| C17 | H22 | 1.100621 |
| C17 | C18 | 1.387404 |
| C18 | H23 | 1.101567 |
| P28 | C29 | 1.886626 |
| P28 | C49 | 1.880407 |
| P28 | C39 | 1.888934 |
| C29 | C30 | 1.536334 |
| C29 | H38 | 1.111428 |
| C29 | C34 | 1.533244 |
| C30 | H31 | 1.108460 |
| C30 | H32 | 1.110256 |
| C30 | H33 | 1.108341 |
| C34 | H35 | 1.108478 |
| C34 | H37 | 1.104647 |
| C34 | H36 | 1.110651 |
| C39 | C40 | 1.534736 |
| C39 | H48 | 1.110544 |
| C39 | C44 | 1.536107 |
| C40 | H41 | 1.111124 |
| C40 | H43 | 1.105412 |
| C40 | H42 | 1.105933 |
| C44 | H46 | 1.107361 |
| C44 | H45 | 1.109992 |
| C44 | H47 | 1.107624 |
| C49 | H58 | 1.108399 |
| C49 | C54 | 1.534620 |
| C49 | C50 | 1.532953 |
| C50 | H52 | 1.106575 |
| C50 | H51 | 1.107350 |
| C50 | H53 | 1.110199 |
| C54 | H57 | 1.109334 |
| C54 | H56 | 1.106829 |
| C54 | H55 | 1.109279 |
| P59 | C80 | 1.886496 |
| P59 | C70 | 1.881347 |
| P59 | C60 | 1.889007 |
| C60 | C65 | 1.533090 |
| C60 | C61 | 1.533602 |
| C60 | H69 | 1.107154 |
| C61 | H62 | 1.107202 |
| C61 | H63 | 1.110548 |
| C61 | H64 | 1.106726 |
| C65 | H68 | 1.107316 |
| C65 | H66 | 1.110217 |
| C65 | H67 | 1.107013 |
| C70 | C71 | 1.534336 |
| C70 | C76 | 1.535619 |
| C70 | H75 | 1.111780 |
| C71 | H73 | 1.107112 |
| C71 | H74 | 1.108157 |
| C71 | H72 | 1.110106 |
| C76 | H78 | 1.109570 |
| C76 | H79 | 1.105657 |
| C76 | H77 | 1.106984 |
| C80 | C82 | 1.532774 |
| C80 | H81 | 1.110661 |
| C80 | C86 | 1.533129 |
| C82 | H84 | 1.109955 |
| C82 | H85 | 1.104967 |
| C82 | H83 | 1.106670 |
| C86 | H87 | 1.108830 |
| C86 | H89 | 1.109690 |
| C86 | H88 | 1.108277 |
Solvation input
| CPCM Dielectric | -0.01809805Eh |
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 | -2230.04976878 | Eh |
| Nuclear Repulsion | 5446.82834903 | Eh |
| Electronic Energy | -7676.87811781 | Eh |
| One Electron Energy | -13957.54606655 | Eh |
| Two Electron Energy | 6280.66794874 | Eh |
| Potential Energy | -4373.90290409 | Eh |
| Kinetic Energy | 2143.85313531 | Eh |
| Virial Ratio | 2.04020641 | |
| MP2 Energy | -2233.21031988 | Eh |
| Dispersion correction | -0.082176429 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.88881 | 23.08640 | -1.80241 |
| y | 31.88682 | -29.54480 | 2.34202 |
| z | -14.41026 | 11.63617 | -2.77409 |
| μ [Debye] | 10.30269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2230.04976878 | Eh |
| CPCM Dielectric | -0.01809805 | Eh |
| Nuclear Repulsion | 5446.82834903 | Eh |
| MP2 Energy | -2233.21031988 | Eh |
| Dispersion correction | -0.082176429 | Eh |
Report data
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