GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-13-t1/9e-pcbu3-13-t1-orcasp 9e-pcbu3-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2966 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.989664 |
| Pd1 | C9 | 2.312883 |
| Pd1 | O4 | 2.091871 |
| Pd1 | C10 | 2.355866 |
| Pd1 | P28 | 2.275682 |
| O2 | H3 | 0.979794 |
| O4 | H6 | 0.975776 |
| O4 | B7 | 1.597124 |
| O5 | B7 | 1.432839 |
| O5 | H27 | 0.971249 |
| B7 | C9 | 1.645302 |
| B7 | O8 | 1.453901 |
| O8 | H26 | 0.972690 |
| C9 | C11 | 1.440928 |
| C9 | C10 | 1.420646 |
| C10 | H21 | 1.104166 |
| C10 | C14 | 1.441946 |
| C11 | H19 | 1.100893 |
| C11 | C12 | 1.379038 |
| C12 | H20 | 1.102207 |
| C12 | C13 | 1.436207 |
| C13 | C18 | 1.423316 |
| C13 | C14 | 1.439436 |
| C14 | C15 | 1.420253 |
| C15 | H24 | 1.101190 |
| C15 | C16 | 1.390746 |
| C16 | H25 | 1.100528 |
| C16 | C17 | 1.417690 |
| C17 | C18 | 1.390034 |
| C17 | H22 | 1.100483 |
| C18 | H23 | 1.101363 |
| P28 | C40 | 1.845449 |
| P28 | C51 | 1.837946 |
| P28 | C29 | 1.846828 |
| C29 | C36 | 1.560290 |
| C29 | C30 | 1.556136 |
| C29 | H39 | 1.110875 |
| C30 | H34 | 1.109047 |
| C30 | C31 | 1.552258 |
| C30 | H35 | 1.107811 |
| C31 | H33 | 1.108017 |
| C31 | C36 | 1.554041 |
| C31 | H32 | 1.108918 |
| C36 | H37 | 1.111154 |
| C36 | H38 | 1.107671 |
| C40 | C41 | 1.560043 |
| C40 | C48 | 1.556632 |
| C40 | H47 | 1.111715 |
| C41 | H42 | 1.109382 |
| C41 | C44 | 1.552152 |
| C41 | H43 | 1.108248 |
| C44 | H46 | 1.108533 |
| C44 | C48 | 1.551771 |
| C44 | H45 | 1.108230 |
| C48 | H50 | 1.108109 |
| C48 | H49 | 1.109680 |
| C51 | H61 | 1.108517 |
| C51 | C58 | 1.558050 |
| C51 | C52 | 1.557444 |
| C52 | H53 | 1.108521 |
| C52 | C54 | 1.552614 |
| C52 | H57 | 1.107344 |
| C54 | H55 | 1.108619 |
| C54 | H56 | 1.107603 |
| C54 | C58 | 1.551967 |
| C58 | H60 | 1.108102 |
| C58 | H59 | 1.110093 |
Solvation input
| CPCM Dielectric | -0.01325260Eh |
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 | -1648.46765350 | Eh |
| Nuclear Repulsion | 3549.83348630 | Eh |
| Electronic Energy | -5198.30113980 | Eh |
| One Electron Energy | -9376.71271413 | Eh |
| Two Electron Energy | 4178.41157433 | Eh |
| Potential Energy | -3212.35137490 | Eh |
| Kinetic Energy | 1563.88372140 | Eh |
| Virial Ratio | 2.05408582 | |
| MP2 Energy | -1650.98615343 | Eh |
| Dispersion correction | -0.054973995 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.07397 | -39.83488 | 1.23909 |
| y | -11.76519 | 10.36678 | -1.39841 |
| z | 27.74434 | -27.83598 | -0.09164 |
| μ [Debye] | 4.75478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.4676535 | Eh |
| CPCM Dielectric | -0.0132526 | Eh |
| Nuclear Repulsion | 3549.8334863 | Eh |
| MP2 Energy | -1650.98615343 | Eh |
| Dispersion correction | -0.054973995 | Eh |
Report data
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