GENERAL INFO
| Title: | /3b-potol3/3b-potol3-04-ts-c1-c2/3b-potol3-04-ts-c1-c2-orcasp 3b-potol3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5078 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.135528 |
| Pd1 | C9 | 2.179712 |
| Pd1 | O2 | 1.992063 |
| Pd1 | P28 | 2.238133 |
| O2 | H3 | 0.977371 |
| O4 | H6 | 0.977821 |
| O4 | B7 | 1.514200 |
| O5 | B7 | 1.431471 |
| O5 | H26 | 0.973527 |
| B7 | O8 | 1.420612 |
| B7 | C9 | 1.841980 |
| O8 | H27 | 0.971652 |
| C9 | C11 | 1.443246 |
| C9 | C10 | 1.401726 |
| C10 | C14 | 1.420971 |
| C10 | H21 | 1.100002 |
| C11 | C12 | 1.381803 |
| C11 | H19 | 1.102673 |
| C12 | H20 | 1.101743 |
| C12 | C13 | 1.429124 |
| C13 | C14 | 1.442592 |
| C13 | C18 | 1.422011 |
| C14 | C15 | 1.426112 |
| C15 | C16 | 1.387885 |
| C15 | H24 | 1.101488 |
| C16 | C17 | 1.420723 |
| C16 | H25 | 1.100656 |
| C17 | H22 | 1.100835 |
| C17 | C18 | 1.389562 |
| C18 | H23 | 1.101232 |
| P28 | C57 | 1.853522 |
| P28 | C29 | 1.842285 |
| P28 | C43 | 1.848625 |
| C29 | C30 | 1.426485 |
| C29 | C41 | 1.410884 |
| C30 | C35 | 1.410507 |
| C30 | C31 | 1.505064 |
| C31 | H32 | 1.109105 |
| C31 | H34 | 1.106316 |
| C31 | H33 | 1.112969 |
| C35 | H36 | 1.101383 |
| C35 | C37 | 1.400644 |
| C37 | H38 | 1.100359 |
| C37 | C39 | 1.400997 |
| C39 | C41 | 1.399613 |
| C39 | H40 | 1.099433 |
| C41 | H42 | 1.099101 |
| C43 | C52 | 1.425574 |
| C43 | C44 | 1.412445 |
| C44 | H45 | 1.103737 |
| C44 | C46 | 1.400771 |
| C46 | H47 | 1.100228 |
| C46 | C48 | 1.401484 |
| C48 | H51 | 1.100839 |
| C48 | C49 | 1.401198 |
| C49 | C52 | 1.411623 |
| C49 | H50 | 1.101563 |
| C52 | C53 | 1.508644 |
| C53 | H55 | 1.107164 |
| C53 | H54 | 1.105154 |
| C53 | H56 | 1.109968 |
| C57 | C58 | 1.411423 |
| C57 | C66 | 1.427627 |
| C58 | C60 | 1.399927 |
| C58 | H59 | 1.099687 |
| C60 | C62 | 1.402015 |
| C60 | H61 | 1.100251 |
| C62 | H65 | 1.100596 |
| C62 | C63 | 1.400441 |
| C63 | H64 | 1.101284 |
| C63 | C66 | 1.412268 |
| C66 | C67 | 1.505902 |
| C67 | H68 | 1.106316 |
| C67 | H70 | 1.112525 |
| C67 | H69 | 1.108271 |
Solvation input
| CPCM Dielectric | -0.01879094Eh |
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 | -1990.47874409 | Eh |
| Nuclear Repulsion | 5109.33520560 | Eh |
| Electronic Energy | -7099.81394969 | Eh |
| One Electron Energy | -12949.76278030 | Eh |
| Two Electron Energy | 5849.94883061 | Eh |
| Potential Energy | -3894.84793368 | Eh |
| Kinetic Energy | 1904.36918959 | Eh |
| Virial Ratio | 2.04521684 | |
| MP2 Energy | -1993.59521189 | Eh |
| Dispersion correction | -0.076717579 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.44313 | -26.08108 | 1.36206 |
| y | -126.21536 | 123.31927 | -2.89609 |
| z | 67.10304 | -65.51681 | 1.58623 |
| μ [Debye] | 9.07911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.47874409 | Eh |
| CPCM Dielectric | -0.01879094 | Eh |
| Nuclear Repulsion | 5109.3352056 | Eh |
| MP2 Energy | -1993.59521189 | Eh |
| Dispersion correction | -0.076717579 | Eh |
Report data
This HTML file
