GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-15-t2/9e-pcbu3-15-t2-orcasp 9e-pcbu3-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2962 |
| 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 | 1.980054 |
| Pd1 | C9 | 2.026986 |
| Pd1 | O4 | 2.193531 |
| Pd1 | P28 | 2.376977 |
| O2 | H3 | 0.977807 |
| O4 | H6 | 0.974604 |
| O4 | B7 | 1.408284 |
| O5 | H26 | 0.989895 |
| O5 | B7 | 1.353181 |
| B7 | O8 | 1.371142 |
| O8 | H27 | 0.973706 |
| C9 | C11 | 1.433539 |
| C9 | C10 | 1.398098 |
| C10 | H21 | 1.103513 |
| C10 | C14 | 1.430002 |
| C11 | C12 | 1.386858 |
| C11 | H19 | 1.101443 |
| C12 | H20 | 1.102449 |
| C12 | C13 | 1.426869 |
| C13 | C18 | 1.425158 |
| C13 | C14 | 1.442408 |
| C14 | C15 | 1.425885 |
| C15 | C16 | 1.387587 |
| C15 | H24 | 1.101587 |
| C16 | H25 | 1.100850 |
| C16 | C17 | 1.421274 |
| C17 | H22 | 1.100704 |
| C17 | C18 | 1.387782 |
| C18 | H23 | 1.101645 |
| P28 | C40 | 1.851697 |
| P28 | C51 | 1.844163 |
| P28 | C29 | 1.855658 |
| C29 | H39 | 1.110127 |
| C29 | C36 | 1.559667 |
| C29 | C30 | 1.557171 |
| C30 | H34 | 1.112349 |
| C30 | H35 | 1.107872 |
| C30 | C31 | 1.553324 |
| C31 | H33 | 1.107863 |
| C31 | C36 | 1.551327 |
| C31 | H32 | 1.109415 |
| C36 | H37 | 1.107636 |
| C36 | H38 | 1.107463 |
| C40 | H47 | 1.111464 |
| C40 | C48 | 1.557652 |
| C40 | C41 | 1.557518 |
| C41 | C44 | 1.549698 |
| C41 | H43 | 1.108510 |
| C41 | H42 | 1.110595 |
| C44 | H45 | 1.108480 |
| C44 | H46 | 1.109159 |
| C44 | C48 | 1.550869 |
| C48 | H50 | 1.108230 |
| C48 | H49 | 1.111202 |
| C51 | H61 | 1.109228 |
| C51 | C58 | 1.556605 |
| C51 | C52 | 1.557923 |
| C52 | H53 | 1.109004 |
| C52 | C54 | 1.552617 |
| C52 | H57 | 1.107620 |
| C54 | H56 | 1.107834 |
| C54 | H55 | 1.108912 |
| C54 | C58 | 1.552027 |
| C58 | H59 | 1.110258 |
| C58 | H60 | 1.108384 |
Solvation input
| CPCM Dielectric | -0.01420355Eh |
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 | -1648.48748654 | Eh |
| Nuclear Repulsion | 3380.91304327 | Eh |
| Electronic Energy | -5029.40052981 | Eh |
| One Electron Energy | -9038.45606257 | Eh |
| Two Electron Energy | 4009.05553277 | Eh |
| Potential Energy | -3212.38736658 | Eh |
| Kinetic Energy | 1563.89988004 | Eh |
| Virial Ratio | 2.05408761 | |
| MP2 Energy | -1650.99628232 | Eh |
| Dispersion correction | -0.052224352 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.93817 | 22.45897 | -2.47920 |
| y | 15.01196 | -16.18467 | -1.17270 |
| z | 23.10110 | -22.17513 | 0.92597 |
| μ [Debye] | 7.35765 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1648.48748654 | Eh |
| CPCM Dielectric | -0.01420355 | Eh |
| Nuclear Repulsion | 3380.91304327 | Eh |
| MP2 Energy | -1650.99628232 | Eh |
| Dispersion correction | -0.052224352 | Eh |
Report data
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