GENERAL INFO
| Title: | /9h-pme3/9h-pme3-14-ts-t1-t2 9h-pme3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/272 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C13H20BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.088014 |
| Pd1 | P28 | 2.263674 |
| Pd1 | O2 | 1.988841 |
| Pd1 | C9 | 2.176038 |
| O2 | H3 | 0.977653 |
| O4 | B7 | 1.519162 |
| O4 | H6 | 0.977773 |
| O5 | H27 | 0.973019 |
| O5 | B7 | 1.414679 |
| B7 | C9 | 1.894805 |
| B7 | O8 | 1.415332 |
| O8 | H26 | 0.972323 |
| C9 | C11 | 1.440955 |
| C9 | C10 | 1.401671 |
| C10 | C14 | 1.424075 |
| C10 | H21 | 1.101976 |
| C11 | C12 | 1.383527 |
| C11 | H19 | 1.101909 |
| C12 | C13 | 1.428934 |
| C12 | H20 | 1.101906 |
| C13 | C18 | 1.423933 |
| C13 | C14 | 1.444365 |
| C14 | C15 | 1.426987 |
| C15 | H24 | 1.101363 |
| C15 | C16 | 1.386953 |
| C16 | H25 | 1.100560 |
| C16 | C17 | 1.421461 |
| C17 | C18 | 1.388608 |
| C17 | H22 | 1.100768 |
| C18 | H23 | 1.101417 |
| P28 | C33 | 1.832354 |
| P28 | C37 | 1.831765 |
| P28 | C29 | 1.837927 |
| C29 | H32 | 1.108983 |
| C29 | H30 | 1.107476 |
| C29 | H31 | 1.107322 |
| C33 | H36 | 1.108822 |
| C33 | H35 | 1.107826 |
| C33 | H34 | 1.107166 |
| C37 | H39 | 1.108800 |
| C37 | H38 | 1.107032 |
| C37 | H40 | 1.107960 |
Solvation input
| CPCM Dielectric | -0.01599606Eh |
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 | -1299.51102881 | Eh |
| Nuclear Repulsion | 1951.98001233 | Eh |
| Electronic Energy | -3251.49104114 | Eh |
| One Electron Energy | -5718.03419977 | Eh |
| Two Electron Energy | 2466.54315862 | Eh |
| Potential Energy | -2515.91486818 | Eh |
| Kinetic Energy | 1216.40383937 | Eh |
| Virial Ratio | 2.06832204 | |
| MP2 Energy | -1301.33927892 | Eh |
| Dispersion correction | -0.033686507 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.81182 | 64.79331 | 1.98149 |
| y | -4.13172 | 3.03641 | -1.09531 |
| z | 27.99776 | -27.42434 | 0.57342 |
| μ [Debye] | 5.93650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1299.51102881 | Eh |
| CPCM Dielectric | -0.01599606 | Eh |
| Nuclear Repulsion | 1951.98001233 | Eh |
| MP2 Energy | -1301.33927892 | Eh |
| Dispersion correction | -0.033686507 | Eh |
Report data
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