GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-12-ts-rxt-t1/3c-pipr3-12-ts-rxt-t1-orcasp 3c-pipr3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5008 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.997915 |
| Pd1 | O4 | 2.110141 |
| Pd1 | P28 | 2.212773 |
| O2 | H3 | 0.980955 |
| O4 | H6 | 0.979170 |
| O4 | B7 | 1.590541 |
| O5 | H26 | 0.973506 |
| O5 | B7 | 1.424389 |
| B7 | O8 | 1.486806 |
| B7 | C9 | 1.631316 |
| O8 | H27 | 0.973797 |
| C9 | C11 | 1.433987 |
| C9 | C10 | 1.399890 |
| C10 | H21 | 1.103278 |
| C10 | C14 | 1.429415 |
| C11 | C12 | 1.384417 |
| C11 | H19 | 1.101139 |
| C12 | H20 | 1.102288 |
| C12 | C13 | 1.429206 |
| C13 | C14 | 1.441909 |
| C13 | C18 | 1.423917 |
| C14 | C15 | 1.425596 |
| C15 | H24 | 1.101870 |
| C15 | C16 | 1.389609 |
| C16 | H25 | 1.100678 |
| C16 | C17 | 1.419988 |
| C17 | H22 | 1.100682 |
| C17 | C18 | 1.389285 |
| C18 | H23 | 1.101650 |
| P28 | C29 | 1.887708 |
| P28 | C39 | 1.870699 |
| P28 | C49 | 1.875527 |
| C29 | C34 | 1.533675 |
| C29 | H38 | 1.113734 |
| C29 | C30 | 1.535556 |
| C30 | H33 | 1.107250 |
| C30 | H31 | 1.109626 |
| C30 | H32 | 1.105524 |
| C34 | H37 | 1.106784 |
| C34 | H35 | 1.107597 |
| C34 | H36 | 1.109485 |
| C39 | H48 | 1.108757 |
| C39 | C44 | 1.533078 |
| C39 | C40 | 1.534189 |
| C40 | H43 | 1.109857 |
| C40 | H42 | 1.107452 |
| C40 | H41 | 1.107835 |
| C44 | H46 | 1.109855 |
| C44 | H45 | 1.108944 |
| C44 | H47 | 1.108684 |
| C49 | C50 | 1.532668 |
| C49 | C54 | 1.535070 |
| C49 | H58 | 1.113947 |
| C50 | H53 | 1.107598 |
| C50 | H52 | 1.109531 |
| C50 | H51 | 1.106043 |
| C54 | H57 | 1.109846 |
| C54 | H56 | 1.106734 |
| C54 | H55 | 1.108755 |
Solvation input
| CPCM Dielectric | -0.01562546Eh |
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 | -1534.56298737 | Eh |
| Nuclear Repulsion | 3107.71623643 | Eh |
| Electronic Energy | -4642.27922380 | Eh |
| One Electron Energy | -8340.22873115 | Eh |
| Two Electron Energy | 3697.94950735 | Eh |
| Potential Energy | -2985.01223439 | Eh |
| Kinetic Energy | 1450.44924701 | Eh |
| Virial Ratio | 2.05799151 | |
| MP2 Energy | -1536.88467601 | Eh |
| Dispersion correction | -0.052735898 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.67391 | -7.91276 | -2.23885 |
| y | 59.43494 | -57.56380 | 1.87114 |
| z | -45.64074 | 44.87368 | -0.76706 |
| μ [Debye] | 7.66847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1534.56298737 | Eh |
| CPCM Dielectric | -0.01562546 | Eh |
| Nuclear Repulsion | 3107.71623643 | Eh |
| MP2 Energy | -1536.88467601 | Eh |
| Dispersion correction | -0.052735898 | Eh |
Report data
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