GENERAL INFO
| Title: | /9h-pme3/9h-pme3-02-ts-rxt-c1 9h-pme3-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/296 |
| 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 | P28 | 2.202083 |
| Pd1 | O7 | 2.027289 |
| Pd1 | O2 | 2.144349 |
| O2 | H4 | 0.976592 |
| O2 | B5 | 1.581401 |
| O3 | B5 | 1.430117 |
| O3 | H27 | 0.971634 |
| B5 | O6 | 1.477965 |
| B5 | C9 | 1.645501 |
| O6 | H26 | 0.976097 |
| O7 | H8 | 0.979373 |
| C9 | C10 | 1.406406 |
| C9 | C11 | 1.436774 |
| C10 | C14 | 1.427999 |
| C10 | H21 | 1.102415 |
| C11 | C12 | 1.385002 |
| C11 | H19 | 1.100610 |
| C12 | C13 | 1.429093 |
| C12 | H20 | 1.102421 |
| C13 | C14 | 1.443226 |
| C13 | C18 | 1.424950 |
| C14 | C15 | 1.426130 |
| C15 | H24 | 1.101632 |
| C15 | C16 | 1.388081 |
| C16 | C17 | 1.421443 |
| C16 | H25 | 1.100640 |
| C17 | H22 | 1.100728 |
| C17 | C18 | 1.388720 |
| C18 | H23 | 1.101665 |
| P28 | C37 | 1.832708 |
| P28 | C33 | 1.828011 |
| P28 | C29 | 1.829961 |
| C29 | H31 | 1.108706 |
| C29 | H30 | 1.108120 |
| C29 | H32 | 1.106639 |
| C33 | H36 | 1.106911 |
| C33 | H34 | 1.108473 |
| C33 | H35 | 1.107003 |
| C37 | H40 | 1.107113 |
| C37 | H38 | 1.107338 |
| C37 | H39 | 1.108975 |
Solvation input
| CPCM Dielectric | -0.01433589Eh |
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 | -1299.50478628 | Eh |
| Nuclear Repulsion | 2034.31635949 | Eh |
| Electronic Energy | -3333.82114577 | Eh |
| One Electron Energy | -5882.65197482 | Eh |
| Two Electron Energy | 2548.83082904 | Eh |
| Potential Energy | -2516.02164567 | Eh |
| Kinetic Energy | 1216.51685939 | Eh |
| Virial Ratio | 2.06821765 | |
| MP2 Energy | -1301.3343324 | Eh |
| Dispersion correction | -0.036357519 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -99.93104 | 98.31261 | -1.61842 |
| y | -19.24618 | 21.24155 | 1.99537 |
| z | -22.00235 | 21.25924 | -0.74311 |
| μ [Debye] | 6.79807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1299.50478628 | Eh |
| CPCM Dielectric | -0.01433589 | Eh |
| Nuclear Repulsion | 2034.31635949 | Eh |
| MP2 Energy | -1301.3343324 | Eh |
| Dispersion correction | -0.036357519 | Eh |
Report data
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