Title: | /unlig-pdoh2/unlig-pdoh2-24-ts-int5t-int6t/unlig-pdoh2-24-ts-int5t-int6t-orcasp unlig-pdoh2-24-ts-int5t-int6t-orcasp |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2636 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C20H20B2O6Pd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | O2 | 2.133041 |
Pd1 | C7 | 2.026269 |
Pd1 | O48 | 2.067079 |
Pd1 | C29 | 2.142851 |
O2 | H4 | 0.979184 |
O2 | B5 | 1.417425 |
O3 | H25 | 0.981168 |
O3 | B5 | 1.361981 |
B5 | O6 | 1.361169 |
O6 | H24 | 0.973590 |
C7 | C9 | 1.428770 |
C7 | C8 | 1.392628 |
C8 | H19 | 1.103175 |
C8 | C12 | 1.428565 |
C9 | H17 | 1.105179 |
C9 | C10 | 1.388267 |
C10 | C11 | 1.425014 |
C10 | H18 | 1.102165 |
C11 | C16 | 1.425770 |
C11 | C12 | 1.442808 |
C12 | C13 | 1.426628 |
C13 | C14 | 1.387051 |
C13 | H22 | 1.101693 |
C14 | H23 | 1.100851 |
C14 | C15 | 1.421837 |
C15 | H20 | 1.100650 |
C15 | C16 | 1.387197 |
C16 | H21 | 1.101633 |
B26 | O48 | 1.462896 |
B26 | O46 | 1.394741 |
B26 | O27 | 1.386917 |
O27 | H28 | 0.971835 |
C29 | C30 | 1.397975 |
C29 | C44 | 1.434484 |
C30 | H31 | 1.103603 |
C30 | C32 | 1.427908 |
C32 | C41 | 1.443580 |
C32 | C33 | 1.426928 |
C33 | H34 | 1.101702 |
C33 | C35 | 1.387655 |
C35 | H36 | 1.100826 |
C35 | C37 | 1.421867 |
C37 | H38 | 1.100585 |
C37 | C39 | 1.387880 |
C39 | H40 | 1.101558 |
C39 | C41 | 1.424851 |
C41 | C42 | 1.427207 |
C42 | H43 | 1.102581 |
C42 | C44 | 1.388787 |
C44 | H45 | 1.103527 |
O46 | H47 | 0.971435 |
O48 | H49 | 0.978499 |
CPCM Dielectric | -0.01756402Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1399.42305198 | Eh |
Nuclear Repulsion | 2901.22437848 | Eh |
Electronic Energy | -4300.64743047 | Eh |
One Electron Energy | -7736.75636313 | Eh |
Two Electron Energy | 3436.10893266 | Eh |
Potential Energy | -2714.53513823 | Eh |
Kinetic Energy | 1315.11208625 | Eh |
Virial Ratio | 2.06410934 | |
MP2 Energy | -1401.87574079 | Eh |
Dispersion correction | -0.043589844 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 16.51084 | -16.98126 | -0.47042 |
y | 27.84764 | -26.15694 | 1.69070 |
z | -42.84911 | 42.94896 | 0.09985 |
μ [Debye] | 4.46788 |
Total Energy | -1399.42305198 | Eh |
CPCM Dielectric | -0.01756402 | Eh |
Nuclear Repulsion | 2901.22437848 | Eh |
MP2 Energy | -1401.87574079 | Eh |
Dispersion correction | -0.043589844 | Eh |