GENERAL INFO
| Title: | /9g-pet3/9g-pet3-01-rxt/9g-pet3-01-rxt-orcasp 9g-pet3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2870 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.987463 |
| Pd1 | O4 | 2.176317 |
| Pd1 | O8 | 2.111717 |
| Pd1 | P28 | 2.214757 |
| O2 | H3 | 0.979028 |
| O4 | H6 | 0.976966 |
| O4 | B7 | 1.535621 |
| O5 | H26 | 0.970552 |
| O5 | B7 | 1.428759 |
| B7 | C9 | 1.611417 |
| B7 | O8 | 1.568588 |
| O8 | H27 | 0.978547 |
| C9 | C11 | 1.431658 |
| C9 | C10 | 1.393945 |
| C10 | H21 | 1.102220 |
| C10 | C14 | 1.426193 |
| C11 | H19 | 1.102151 |
| C11 | C12 | 1.386243 |
| C12 | C13 | 1.426391 |
| C12 | H20 | 1.102289 |
| C13 | C14 | 1.443477 |
| C13 | C18 | 1.425827 |
| C14 | C15 | 1.426644 |
| C15 | C16 | 1.387224 |
| C15 | H24 | 1.101676 |
| C16 | H25 | 1.100842 |
| C16 | C17 | 1.421902 |
| C17 | H22 | 1.100842 |
| C17 | C18 | 1.387507 |
| C18 | H23 | 1.101787 |
| P28 | C29 | 1.851016 |
| P28 | C34 | 1.842072 |
| P28 | C39 | 1.848543 |
| C29 | C30 | 1.530860 |
| C29 | H47 | 1.112910 |
| C29 | H46 | 1.110667 |
| C30 | H31 | 1.108654 |
| C30 | H33 | 1.107804 |
| C30 | H32 | 1.107145 |
| C34 | H45 | 1.111606 |
| C34 | C35 | 1.529080 |
| C34 | H44 | 1.109478 |
| C35 | H36 | 1.108364 |
| C35 | H38 | 1.109044 |
| C35 | H37 | 1.108955 |
| C39 | H48 | 1.110203 |
| C39 | H49 | 1.112317 |
| C39 | C40 | 1.531745 |
| C40 | H42 | 1.108219 |
| C40 | H41 | 1.106262 |
| C40 | H43 | 1.108508 |
Solvation input
| CPCM Dielectric | -0.01368005Eh |
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 | -1417.06074108 | Eh |
| Nuclear Repulsion | 2470.10448193 | Eh |
| Electronic Energy | -3887.16522301 | Eh |
| One Electron Energy | -6910.16338759 | Eh |
| Two Electron Energy | 3022.99816458 | Eh |
| Potential Energy | -2750.48032806 | Eh |
| Kinetic Energy | 1333.41958698 | Eh |
| Virial Ratio | 2.06272681 | |
| MP2 Energy | -1419.12785612 | Eh |
| Dispersion correction | -0.041494526 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -102.23143 | 103.32148 | 1.09004 |
| y | -41.02256 | 39.46148 | -1.56108 |
| z | 36.15872 | -34.69693 | 1.46179 |
| μ [Debye] | 6.10138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1417.06074108 | Eh |
| CPCM Dielectric | -0.01368005 | Eh |
| Nuclear Repulsion | 2470.10448193 | Eh |
| MP2 Energy | -1419.12785612 | Eh |
| Dispersion correction | -0.041494526 | Eh |
Report data
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