GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-01-rxt/3k-phjohnphos-01-rxt-orcasp 3k-phjohnphos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4422 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.126503 |
| Pd1 | P28 | 2.219356 |
| Pd1 | O2 | 2.197717 |
| Pd1 | O7 | 2.003169 |
| O2 | H4 | 0.976901 |
| O2 | B5 | 1.538216 |
| O3 | B5 | 1.426005 |
| O3 | H27 | 0.970507 |
| B5 | C9 | 1.617302 |
| B5 | O6 | 1.567306 |
| O6 | H26 | 0.980195 |
| O7 | H8 | 0.980029 |
| C9 | C11 | 1.431961 |
| C9 | C10 | 1.394499 |
| C10 | H21 | 1.102168 |
| C10 | C14 | 1.425375 |
| C11 | C12 | 1.386291 |
| C11 | H19 | 1.102416 |
| C12 | H20 | 1.102133 |
| C12 | C13 | 1.425712 |
| C13 | C18 | 1.425369 |
| C13 | C14 | 1.442977 |
| C14 | C15 | 1.426510 |
| C15 | H24 | 1.101768 |
| C15 | C16 | 1.387525 |
| C16 | H25 | 1.101012 |
| C16 | C17 | 1.421737 |
| C17 | C18 | 1.387732 |
| C17 | H22 | 1.100998 |
| C18 | H23 | 1.101749 |
| P28 | C29 | 1.833173 |
| P28 | C61 | 1.835670 |
| P28 | C50 | 1.835264 |
| C29 | C30 | 1.421777 |
| C29 | C48 | 1.407073 |
| C30 | C42 | 1.407828 |
| C30 | C31 | 1.495278 |
| C31 | C40 | 1.410376 |
| C31 | C32 | 1.412958 |
| C32 | H39 | 1.099189 |
| C32 | C33 | 1.402505 |
| C33 | H34 | 1.100920 |
| C33 | C35 | 1.405648 |
| C35 | H36 | 1.101022 |
| C35 | C37 | 1.404268 |
| C37 | C40 | 1.403996 |
| C37 | H38 | 1.100712 |
| C40 | H41 | 1.098991 |
| C42 | C44 | 1.403188 |
| C42 | H43 | 1.100599 |
| C44 | H45 | 1.100606 |
| C44 | C46 | 1.402345 |
| C46 | H47 | 1.100374 |
| C46 | C48 | 1.402553 |
| C48 | H49 | 1.100548 |
| C50 | C59 | 1.412595 |
| C50 | C51 | 1.409596 |
| C51 | C53 | 1.403472 |
| C51 | H52 | 1.099468 |
| C53 | H54 | 1.100578 |
| C53 | C55 | 1.402552 |
| C55 | H56 | 1.099968 |
| C55 | C57 | 1.404984 |
| C57 | C59 | 1.399879 |
| C57 | H58 | 1.099969 |
| C59 | H60 | 1.102918 |
| C61 | C70 | 1.410771 |
| C61 | C62 | 1.409777 |
| C62 | C64 | 1.403211 |
| C62 | H63 | 1.100299 |
| C64 | H65 | 1.100754 |
| C64 | C66 | 1.404169 |
| C66 | H67 | 1.100761 |
| C66 | C68 | 1.404698 |
| C68 | H69 | 1.100673 |
| C68 | C70 | 1.402852 |
| C70 | H71 | 1.100636 |
Solvation input
| CPCM Dielectric | -0.01953177Eh |
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 | -2103.30508283 | Eh |
| Nuclear Repulsion | 5478.75288679 | Eh |
| Electronic Energy | -7582.05796962 | Eh |
| One Electron Energy | -13840.49113866 | Eh |
| Two Electron Energy | 6258.43316904 | Eh |
| Potential Energy | -4119.95975831 | Eh |
| Kinetic Energy | 2016.65467548 | Eh |
| Virial Ratio | 2.04296740 | |
| MP2 Energy | -2106.5811149 | Eh |
| Dispersion correction | -0.076965356 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.44137 | 36.59275 | 1.15137 |
| y | 67.53231 | -66.01291 | 1.51940 |
| z | -69.77188 | 68.50206 | -1.26982 |
| μ [Debye] | 5.82215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.30508283 | Eh |
| CPCM Dielectric | -0.01953177 | Eh |
| Nuclear Repulsion | 5478.75288679 | Eh |
| MP2 Energy | -2106.5811149 | Eh |
| Dispersion correction | -0.076965356 | Eh |
Report data
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