GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-17-ts-t2-t3 2j-ptbu3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1638 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.018114 |
| Pd1 | O2 | 2.001629 |
| Pd1 | P31 | 2.463274 |
| O2 | H3 | 0.978186 |
| O4 | H5 | 0.976148 |
| O4 | H6 | 0.985116 |
| O7 | H8 | 0.973768 |
| O7 | B9 | 1.387400 |
| B9 | O11 | 1.368844 |
| B9 | O10 | 1.372518 |
| O10 | H29 | 0.973656 |
| O11 | H30 | 0.995873 |
| C12 | C13 | 1.397135 |
| C12 | C14 | 1.431107 |
| C13 | H24 | 1.104277 |
| C13 | C17 | 1.430674 |
| C14 | H22 | 1.100038 |
| C14 | C15 | 1.386985 |
| C15 | H23 | 1.102272 |
| C15 | C16 | 1.426512 |
| C16 | C21 | 1.425194 |
| C16 | C17 | 1.441973 |
| C17 | C18 | 1.425642 |
| C18 | C19 | 1.387608 |
| C18 | H27 | 1.101697 |
| C19 | H28 | 1.100771 |
| C19 | C20 | 1.421184 |
| C20 | H25 | 1.100593 |
| C20 | C21 | 1.387693 |
| C21 | H26 | 1.101523 |
| P31 | C32 | 1.939743 |
| P31 | C58 | 1.941731 |
| P31 | C45 | 1.941705 |
| C32 | C37 | 1.538632 |
| C32 | C41 | 1.541307 |
| C32 | C33 | 1.544496 |
| C33 | H34 | 1.111437 |
| C33 | H36 | 1.102610 |
| C33 | H35 | 1.109565 |
| C37 | H38 | 1.111662 |
| C37 | H40 | 1.105558 |
| C37 | H39 | 1.104856 |
| C41 | H42 | 1.105751 |
| C41 | H43 | 1.110997 |
| C41 | H44 | 1.106502 |
| C45 | C46 | 1.543594 |
| C45 | C50 | 1.542303 |
| C45 | C54 | 1.538700 |
| C46 | H49 | 1.102019 |
| C46 | H48 | 1.103405 |
| C46 | H47 | 1.111262 |
| C50 | H53 | 1.110786 |
| C50 | H51 | 1.105088 |
| C50 | H52 | 1.107060 |
| C54 | H55 | 1.104231 |
| C54 | H57 | 1.106318 |
| C54 | H56 | 1.111625 |
| C58 | C67 | 1.543872 |
| C58 | C63 | 1.538528 |
| C58 | C59 | 1.546131 |
| C59 | H62 | 1.111337 |
| C59 | H60 | 1.103628 |
| C59 | H61 | 1.107988 |
| C63 | H64 | 1.111289 |
| C63 | H65 | 1.105961 |
| C63 | H66 | 1.106294 |
| C67 | H68 | 1.105624 |
| C67 | H69 | 1.111216 |
| C67 | H70 | 1.107120 |
Solvation input
| CPCM Dielectric | -0.01452602Eh |
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 | -1728.31989000 | Eh |
| Nuclear Repulsion | 3835.39384619 | Eh |
| Electronic Energy | -5563.71373619 | Eh |
| One Electron Energy | -10055.36348237 | Eh |
| Two Electron Energy | 4491.64974617 | Eh |
| Potential Energy | -3371.83238991 | Eh |
| Kinetic Energy | 1643.51249991 | Eh |
| Virial Ratio | 2.05160131 | |
| MP2 Energy | -1731.01283081 | Eh |
| Dispersion correction | -0.061609415 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.29735 | -43.82410 | 1.47325 |
| y | -0.65701 | -0.38555 | -1.04257 |
| z | 17.87064 | -17.26678 | 0.60385 |
| μ [Debye] | 4.83746 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.31989 | Eh |
| CPCM Dielectric | -0.01452602 | Eh |
| Nuclear Repulsion | 3835.39384619 | Eh |
| MP2 Energy | -1731.01283081 | Eh |
| Dispersion correction | -0.061609415 | Eh |
Report data
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