GENERAL INFO
| Title: | /9h-pme3/9h-pme3-12-ts-rxt-t1 9h-pme3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/276 |
| 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 | O2 | 1.994779 |
| Pd1 | O4 | 2.098100 |
| Pd1 | P28 | 2.190968 |
| O2 | H3 | 0.981272 |
| O4 | B7 | 1.598505 |
| O4 | H6 | 0.976470 |
| O5 | B7 | 1.422856 |
| O5 | H26 | 0.974446 |
| B7 | C9 | 1.638036 |
| B7 | O8 | 1.476236 |
| O8 | H27 | 0.973177 |
| C9 | C10 | 1.401074 |
| C9 | C11 | 1.434176 |
| C10 | C14 | 1.429704 |
| C10 | H21 | 1.103642 |
| C11 | C12 | 1.385649 |
| C11 | H19 | 1.102903 |
| C12 | C13 | 1.429039 |
| C12 | H20 | 1.102396 |
| C13 | C18 | 1.424216 |
| C13 | C14 | 1.441473 |
| C14 | C15 | 1.425235 |
| C15 | C16 | 1.389518 |
| C15 | H24 | 1.101810 |
| C16 | C17 | 1.420208 |
| C16 | H25 | 1.100750 |
| C17 | H22 | 1.100672 |
| C17 | C18 | 1.389143 |
| C18 | H23 | 1.101673 |
| P28 | C29 | 1.832809 |
| P28 | C37 | 1.829192 |
| P28 | C33 | 1.836526 |
| C29 | H31 | 1.106184 |
| C29 | H32 | 1.109054 |
| C29 | H30 | 1.106861 |
| C33 | H35 | 1.106954 |
| C33 | H36 | 1.109179 |
| C33 | H34 | 1.107357 |
| C37 | H38 | 1.107079 |
| C37 | H40 | 1.106677 |
| C37 | H39 | 1.109029 |
Solvation input
| CPCM Dielectric | -0.01650082Eh |
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 | -1299.51594045 | Eh |
| Nuclear Repulsion | 1995.30079482 | Eh |
| Electronic Energy | -3294.81673527 | Eh |
| One Electron Energy | -5804.67729385 | Eh |
| Two Electron Energy | 2509.86055858 | Eh |
| Potential Energy | -2515.99216844 | Eh |
| Kinetic Energy | 1216.47622799 | Eh |
| Virial Ratio | 2.06826250 | |
| MP2 Energy | -1301.34339869 | Eh |
| Dispersion correction | -0.035054473 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.68338 | -48.95230 | -2.26893 |
| y | 51.67580 | -49.37931 | 2.29648 |
| z | -25.94678 | 25.72939 | -0.21739 |
| μ [Debye] | 8.22424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1299.51594045 | Eh |
| CPCM Dielectric | -0.01650082 | Eh |
| Nuclear Repulsion | 1995.30079482 | Eh |
| MP2 Energy | -1301.34339869 | Eh |
| Dispersion correction | -0.035054473 | Eh |
Report data
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