GENERAL INFO
| Title: | /3b-potol3/3b-potol3-22-c5/3b-potol3-22-c5-orcasp 3b-potol3-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5042 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 1.983910 |
| Pd1 | O2 | 2.076789 |
| Pd1 | P31 | 2.270898 |
| Pd1 | O27 | 2.266831 |
| O2 | B4 | 1.325858 |
| H3 | O27 | 0.975674 |
| B4 | O5 | 1.388119 |
| B4 | O6 | 1.440698 |
| O5 | H29 | 0.973654 |
| O6 | H30 | 0.975045 |
| O7 | H8 | 0.979340 |
| O7 | H9 | 0.980707 |
| C10 | C11 | 1.393702 |
| C10 | C12 | 1.426629 |
| C11 | H22 | 1.100483 |
| C11 | C15 | 1.426359 |
| C12 | C13 | 1.389123 |
| C12 | H20 | 1.098582 |
| C13 | H21 | 1.101904 |
| C13 | C14 | 1.423759 |
| C14 | C19 | 1.425928 |
| C14 | C15 | 1.443613 |
| C15 | C16 | 1.427490 |
| C16 | C17 | 1.386794 |
| C16 | H25 | 1.101538 |
| C17 | C18 | 1.422361 |
| C17 | H26 | 1.100924 |
| C18 | C19 | 1.387065 |
| C18 | H23 | 1.100703 |
| C19 | H24 | 1.101619 |
| O27 | H28 | 1.006447 |
| P31 | C32 | 1.842308 |
| P31 | C46 | 1.847949 |
| P31 | C60 | 1.852635 |
| C32 | C33 | 1.425514 |
| C32 | C44 | 1.411659 |
| C33 | C38 | 1.411476 |
| C33 | C34 | 1.504587 |
| C34 | H35 | 1.106148 |
| C34 | H37 | 1.116396 |
| C34 | H36 | 1.107572 |
| C38 | H39 | 1.101256 |
| C38 | C40 | 1.400634 |
| C40 | H41 | 1.100658 |
| C40 | C42 | 1.402257 |
| C42 | H43 | 1.100172 |
| C42 | C44 | 1.400183 |
| C44 | H45 | 1.099383 |
| C46 | C47 | 1.408035 |
| C46 | C55 | 1.422677 |
| C47 | C49 | 1.400663 |
| C47 | H48 | 1.099916 |
| C49 | H50 | 1.100297 |
| C49 | C51 | 1.402090 |
| C51 | H54 | 1.100562 |
| C51 | C52 | 1.401566 |
| C52 | H53 | 1.101747 |
| C52 | C55 | 1.409905 |
| C55 | C56 | 1.507827 |
| C56 | H59 | 1.107285 |
| C56 | H57 | 1.113649 |
| C56 | H58 | 1.110038 |
| C60 | C61 | 1.410214 |
| C60 | C69 | 1.427278 |
| C61 | C63 | 1.400479 |
| C61 | H62 | 1.098366 |
| C63 | H64 | 1.100136 |
| C63 | C65 | 1.400606 |
| C65 | C66 | 1.401288 |
| C65 | H68 | 1.100772 |
| C66 | H67 | 1.101589 |
| C66 | C69 | 1.411335 |
| C69 | C70 | 1.508617 |
| C70 | H71 | 1.105672 |
| C70 | H72 | 1.109420 |
| C70 | H73 | 1.107108 |
Solvation input
| CPCM Dielectric | -0.01955710Eh |
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 | -2066.80337856 | Eh |
| Nuclear Repulsion | 5186.60025558 | Eh |
| Electronic Energy | -7253.40363415 | Eh |
| One Electron Energy | -13209.62193160 | Eh |
| Two Electron Energy | 5956.21829746 | Eh |
| Potential Energy | -4047.31322021 | Eh |
| Kinetic Energy | 1980.50984164 | Eh |
| Virial Ratio | 2.04357137 | |
| MP2 Energy | -2070.03089111 | Eh |
| Dispersion correction | -0.074225224 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.97581 | -26.90003 | -0.92422 |
| y | 95.59629 | -93.65058 | 1.94571 |
| z | -1.59856 | 4.01547 | 2.41690 |
| μ [Debye] | 8.22906 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.80337856 | Eh |
| CPCM Dielectric | -0.0195571 | Eh |
| Nuclear Repulsion | 5186.60025558 | Eh |
| MP2 Energy | -2070.03089111 | Eh |
| Dispersion correction | -0.074225224 | Eh |
Report data
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