GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-23-ts-c5-c6/3c-pipr3-23-ts-c5-c6-orcasp 3c-pipr3-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4986 |
| 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 | P31 | 2.241065 |
| Pd1 | O2 | 2.141444 |
| Pd1 | O27 | 2.029770 |
| Pd1 | C10 | 2.161328 |
| O2 | H3 | 0.986524 |
| O2 | B4 | 1.525452 |
| B4 | O5 | 1.422696 |
| B4 | O7 | 1.554297 |
| B4 | O6 | 1.453283 |
| O5 | H29 | 0.971960 |
| O6 | H30 | 0.973453 |
| O7 | H8 | 1.328162 |
| O7 | H9 | 0.976069 |
| H8 | C10 | 1.361898 |
| C10 | C12 | 1.436792 |
| C10 | C11 | 1.403987 |
| C11 | C15 | 1.424317 |
| C11 | H22 | 1.102816 |
| C12 | C13 | 1.384241 |
| C12 | H20 | 1.101814 |
| C13 | H21 | 1.102010 |
| C13 | C14 | 1.428133 |
| C14 | C19 | 1.424157 |
| C14 | C15 | 1.444053 |
| C15 | C16 | 1.426699 |
| C16 | H25 | 1.101241 |
| C16 | C17 | 1.386806 |
| C17 | C18 | 1.421611 |
| C17 | H26 | 1.100503 |
| C18 | C19 | 1.388271 |
| C18 | H23 | 1.100699 |
| C19 | H24 | 1.101393 |
| O27 | H28 | 0.984634 |
| P31 | C32 | 1.881669 |
| P31 | C52 | 1.884864 |
| P31 | C42 | 1.879904 |
| C32 | H41 | 1.113119 |
| C32 | C37 | 1.535604 |
| C32 | C33 | 1.535759 |
| C33 | H34 | 1.103022 |
| C33 | H36 | 1.110261 |
| C33 | H35 | 1.109665 |
| C37 | H38 | 1.109335 |
| C37 | H40 | 1.109690 |
| C37 | H39 | 1.106763 |
| C42 | C47 | 1.533526 |
| C42 | H51 | 1.108664 |
| C42 | C43 | 1.532884 |
| C43 | H45 | 1.108846 |
| C43 | H44 | 1.109302 |
| C43 | H46 | 1.107029 |
| C47 | H48 | 1.109535 |
| C47 | H49 | 1.110028 |
| C47 | H50 | 1.107554 |
| C52 | C53 | 1.537016 |
| C52 | C57 | 1.531863 |
| C52 | H61 | 1.112840 |
| C53 | H55 | 1.110278 |
| C53 | H56 | 1.106853 |
| C53 | H54 | 1.106456 |
| C57 | H58 | 1.107737 |
| C57 | H59 | 1.110243 |
| C57 | H60 | 1.106930 |
Solvation input
| CPCM Dielectric | -0.01442358Eh |
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 | -1610.81184680 | Eh |
| Nuclear Repulsion | 3304.08882745 | Eh |
| Electronic Energy | -4914.90067426 | Eh |
| One Electron Energy | -8837.47350765 | Eh |
| Two Electron Energy | 3922.57283339 | Eh |
| Potential Energy | -3137.21267622 | Eh |
| Kinetic Energy | 1526.40082941 | Eh |
| Virial Ratio | 2.05530069 | |
| MP2 Energy | -1613.26365994 | Eh |
| Dispersion correction | -0.053418026 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.32639 | -65.07024 | 2.25615 |
| y | 47.38524 | -45.02843 | 2.35681 |
| z | -25.75263 | 24.75640 | -0.99624 |
| μ [Debye] | 8.67095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1610.8118468 | Eh |
| CPCM Dielectric | -0.01442358 | Eh |
| Nuclear Repulsion | 3304.08882745 | Eh |
| MP2 Energy | -1613.26365994 | Eh |
| Dispersion correction | -0.053418026 | Eh |
Report data
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