GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-17-ts-t2-t3/3c-pipr3-17-ts-t2-t3-orcasp 3c-pipr3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4998 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.027114 |
| Pd1 | O2 | 1.999265 |
| Pd1 | P31 | 2.401417 |
| O2 | H3 | 0.977382 |
| O4 | H5 | 0.984484 |
| O4 | H6 | 0.976999 |
| O7 | B9 | 1.390314 |
| O7 | H8 | 0.973219 |
| B9 | O10 | 1.372938 |
| B9 | O11 | 1.365956 |
| O10 | H29 | 0.973756 |
| O11 | H30 | 0.995021 |
| C12 | C14 | 1.432780 |
| C12 | C13 | 1.398361 |
| C13 | C17 | 1.429679 |
| C13 | H24 | 1.102073 |
| C14 | H22 | 1.101906 |
| C14 | C15 | 1.387678 |
| C15 | H23 | 1.102489 |
| C15 | C16 | 1.425817 |
| C16 | C21 | 1.425434 |
| C16 | C17 | 1.441926 |
| C17 | C18 | 1.426195 |
| C18 | H27 | 1.101738 |
| C18 | C19 | 1.387361 |
| C19 | C20 | 1.421656 |
| C19 | H28 | 1.100838 |
| C20 | H25 | 1.100650 |
| C20 | C21 | 1.387536 |
| C21 | H26 | 1.101601 |
| P31 | C42 | 1.874602 |
| P31 | C32 | 1.892621 |
| P31 | C52 | 1.875970 |
| C32 | H41 | 1.113162 |
| C32 | C37 | 1.535291 |
| C32 | C33 | 1.534069 |
| C33 | H36 | 1.110438 |
| C33 | H35 | 1.108753 |
| C33 | H34 | 1.106304 |
| C37 | H38 | 1.110450 |
| C37 | H39 | 1.106877 |
| C37 | H40 | 1.109476 |
| C42 | H51 | 1.111278 |
| C42 | C43 | 1.530371 |
| C42 | C47 | 1.534021 |
| C43 | H45 | 1.109630 |
| C43 | H44 | 1.110521 |
| C43 | H46 | 1.108404 |
| C47 | H50 | 1.108864 |
| C47 | H49 | 1.109850 |
| C47 | H48 | 1.111379 |
| C52 | C57 | 1.534660 |
| C52 | H61 | 1.111175 |
| C52 | C53 | 1.535319 |
| C53 | H54 | 1.109607 |
| C53 | H56 | 1.109843 |
| C53 | H55 | 1.107759 |
| C57 | H58 | 1.108346 |
| C57 | H59 | 1.109943 |
| C57 | H60 | 1.107349 |
Solvation input
| CPCM Dielectric | -0.01391669Eh |
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 | -1610.82605550 | Eh |
| Nuclear Repulsion | 3199.05021249 | Eh |
| Electronic Energy | -4809.87626799 | Eh |
| One Electron Energy | -8627.42539239 | Eh |
| Two Electron Energy | 3817.54912441 | Eh |
| Potential Energy | -3137.37348910 | Eh |
| Kinetic Energy | 1526.54743360 | Eh |
| Virial Ratio | 2.05520865 | |
| MP2 Energy | -1613.26398477 | Eh |
| Dispersion correction | -0.051623290 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.91684 | -17.11014 | 1.80670 |
| y | -13.85396 | 13.57285 | -0.28111 |
| z | 7.93297 | -7.18637 | 0.74660 |
| μ [Debye] | 5.02002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1610.8260555 | Eh |
| CPCM Dielectric | -0.01391669 | Eh |
| Nuclear Repulsion | 3199.05021249 | Eh |
| MP2 Energy | -1613.26398477 | Eh |
| Dispersion correction | -0.051623290 | Eh |
Report data
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