GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-19-t3/3c-pipr3-19-t3-orcasp 3c-pipr3-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4994 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.198112 |
| Pd1 | C7 | 2.017757 |
| Pd1 | O2 | 1.985062 |
| Pd1 | P24 | 2.393333 |
| O2 | H3 | 0.977159 |
| O4 | H5 | 0.989992 |
| O4 | H6 | 0.977819 |
| C7 | C9 | 1.432259 |
| C7 | C8 | 1.399829 |
| C8 | H19 | 1.106294 |
| C8 | C12 | 1.431526 |
| C9 | H17 | 1.101517 |
| C9 | C10 | 1.387218 |
| C10 | H18 | 1.102592 |
| C10 | C11 | 1.426981 |
| C11 | C16 | 1.425297 |
| C11 | C12 | 1.442324 |
| C12 | C13 | 1.425739 |
| C13 | H22 | 1.101887 |
| C13 | C14 | 1.387799 |
| C14 | H23 | 1.100874 |
| C14 | C15 | 1.421155 |
| C15 | H20 | 1.100625 |
| C15 | C16 | 1.387741 |
| C16 | H21 | 1.101636 |
| P24 | C45 | 1.877051 |
| P24 | C35 | 1.897287 |
| P24 | C25 | 1.869437 |
| C25 | C26 | 1.533760 |
| C25 | C30 | 1.530238 |
| C25 | H34 | 1.110529 |
| C26 | H29 | 1.111583 |
| C26 | H27 | 1.110002 |
| C26 | H28 | 1.107380 |
| C30 | H33 | 1.108628 |
| C30 | H32 | 1.110567 |
| C30 | H31 | 1.110315 |
| C35 | H44 | 1.112313 |
| C35 | C36 | 1.533895 |
| C35 | C40 | 1.533079 |
| C36 | H37 | 1.109018 |
| C36 | H39 | 1.110423 |
| C36 | H38 | 1.109881 |
| C40 | H41 | 1.106906 |
| C40 | H43 | 1.110562 |
| C40 | H42 | 1.108688 |
| C45 | C46 | 1.535736 |
| C45 | H54 | 1.110717 |
| C45 | C50 | 1.536295 |
| C46 | H49 | 1.108928 |
| C46 | H47 | 1.110167 |
| C46 | H48 | 1.110062 |
| C50 | H53 | 1.109915 |
| C50 | H52 | 1.107681 |
| C50 | H51 | 1.110489 |
Solvation input
| CPCM Dielectric | -0.01308173Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1358.92060126 | Eh |
| Nuclear Repulsion | 2420.73645039 | Eh |
| Electronic Energy | -3779.65705165 | Eh |
| One Electron Energy | -6726.65148202 | Eh |
| Two Electron Energy | 2946.99443037 | Eh |
| Potential Energy | -2634.15129851 | Eh |
| Kinetic Energy | 1275.23069725 | Eh |
| Virial Ratio | 2.06562727 | |
| MP2 Energy | -1360.98364408 | Eh |
| Dispersion correction | -0.044606166 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.89034 | -14.31710 | 1.57324 |
| y | 15.64055 | -15.27307 | 0.36748 |
| z | 2.74372 | -0.88898 | 1.85474 |
| μ [Debye] | 6.25210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1358.92060126 | Eh |
| CPCM Dielectric | -0.01308173 | Eh |
| Nuclear Repulsion | 2420.73645039 | Eh |
| MP2 Energy | -1360.98364408 | Eh |
| Dispersion correction | -0.044606166 | Eh |
Report data
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