GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-03-c1 9e-pcbu3-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/467 |
| 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 | O4 | 2.124284 |
| Pd1 | O2 | 2.005209 |
| Pd1 | P28 | 2.267338 |
| Pd1 | C9 | 2.250102 |
| Pd1 | C10 | 2.321815 |
| O2 | H3 | 0.978572 |
| O4 | H6 | 0.979418 |
| O4 | B7 | 1.602472 |
| O5 | H26 | 0.971239 |
| O5 | B7 | 1.433586 |
| B7 | O8 | 1.443419 |
| B7 | C9 | 1.649190 |
| O8 | H27 | 0.972923 |
| C9 | C11 | 1.443843 |
| C9 | C10 | 1.423218 |
| C10 | H21 | 1.104680 |
| C10 | C14 | 1.445079 |
| C11 | C12 | 1.377798 |
| C11 | H19 | 1.101122 |
| C12 | C13 | 1.439798 |
| C12 | H20 | 1.102422 |
| C13 | C18 | 1.420993 |
| C13 | C14 | 1.436772 |
| C14 | C15 | 1.418996 |
| C15 | H24 | 1.101393 |
| C15 | C16 | 1.392993 |
| C16 | H25 | 1.100390 |
| C16 | C17 | 1.416154 |
| C17 | H22 | 1.100518 |
| C17 | C18 | 1.392909 |
| C18 | H23 | 1.101508 |
| P28 | C29 | 1.850472 |
| P28 | C40 | 1.852624 |
| P28 | C51 | 1.843992 |
| C29 | H39 | 1.112008 |
| C29 | C36 | 1.551588 |
| C29 | C30 | 1.556415 |
| C30 | H34 | 1.104350 |
| C30 | C31 | 1.551715 |
| C30 | H35 | 1.108281 |
| C31 | H33 | 1.109391 |
| C31 | H32 | 1.108019 |
| C31 | C36 | 1.549915 |
| C36 | H37 | 1.107346 |
| C36 | H38 | 1.108829 |
| C40 | H50 | 1.110941 |
| C40 | C47 | 1.558533 |
| C40 | C41 | 1.560042 |
| C41 | H43 | 1.108361 |
| C41 | C44 | 1.552171 |
| C41 | H42 | 1.106718 |
| C44 | H46 | 1.107946 |
| C44 | H45 | 1.109818 |
| C44 | C47 | 1.551066 |
| C47 | H48 | 1.108446 |
| C47 | H49 | 1.108673 |
| C51 | C59 | 1.556677 |
| C51 | H58 | 1.106656 |
| C51 | C52 | 1.552974 |
| C52 | H54 | 1.104315 |
| C52 | H53 | 1.108879 |
| C52 | C55 | 1.549994 |
| C55 | H56 | 1.108300 |
| C55 | H57 | 1.108576 |
| C55 | C59 | 1.550759 |
| C59 | H61 | 1.107951 |
| C59 | H60 | 1.110118 |
Solvation input
| CPCM Dielectric | -0.01298701Eh |
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 | -1648.45965056 | Eh |
| Nuclear Repulsion | 3610.85041980 | Eh |
| Electronic Energy | -5259.31007036 | Eh |
| One Electron Energy | -9498.03371927 | Eh |
| Two Electron Energy | 4238.72364891 | Eh |
| Potential Energy | -3212.35203230 | Eh |
| Kinetic Energy | 1563.89238174 | Eh |
| Virial Ratio | 2.05407486 | |
| MP2 Energy | -1650.98482079 | Eh |
| Dispersion correction | -0.056578844 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.40696 | 49.74690 | -1.66006 |
| y | -80.33711 | 77.47126 | -2.86586 |
| z | 50.87156 | -50.58783 | 0.28373 |
| μ [Debye] | 8.44912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.45965056 | Eh |
| CPCM Dielectric | -0.01298701 | Eh |
| Nuclear Repulsion | 3610.8504198 | Eh |
| MP2 Energy | -1650.98482079 | Eh |
| Dispersion correction | -0.056578844 | Eh |
Report data
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