Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn18-t3-boh3/3t-tbujohnphos-6cn18-t3-boh3-orcasp 3t_tbujohnphos_6cn18_t3_boh3 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5344 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C31H39BNO5PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | C12 | 2.026786 |
Pd1 | O2 | 1.991000 |
Pd1 | O4 | 2.158282 |
Pd1 | P30 | 2.495911 |
O2 | H3 | 0.976983 |
O4 | H5 | 0.980888 |
O4 | H6 | 1.005661 |
O7 | B9 | 1.359315 |
O7 | H8 | 1.001208 |
B9 | O10 | 1.400965 |
B9 | O11 | 1.372658 |
O10 | H28 | 0.973837 |
O11 | H29 | 0.973606 |
C12 | C13 | 1.394362 |
C12 | C14 | 1.433808 |
C13 | C17 | 1.424152 |
C13 | H24 | 1.101907 |
C14 | H22 | 1.101051 |
C14 | C15 | 1.387632 |
C15 | H23 | 1.101863 |
C15 | C16 | 1.425446 |
C16 | C21 | 1.419684 |
C16 | C17 | 1.443038 |
C17 | C18 | 1.428102 |
C18 | H26 | 1.101687 |
C18 | C19 | 1.382420 |
C19 | C20 | 1.433284 |
C19 | H27 | 1.099217 |
C20 | C21 | 1.398791 |
C20 | C78 | 1.433101 |
C21 | H25 | 1.100210 |
P30 | C31 | 1.860359 |
P30 | C52 | 1.931664 |
P30 | C65 | 1.934688 |
C31 | C50 | 1.414044 |
C31 | C32 | 1.423450 |
C32 | C44 | 1.414116 |
C32 | C33 | 1.494010 |
C33 | C42 | 1.413982 |
C33 | C34 | 1.410611 |
C34 | H35 | 1.100094 |
C34 | C36 | 1.404910 |
C36 | C38 | 1.407150 |
C36 | H37 | 1.100953 |
C38 | H39 | 1.100938 |
C38 | C40 | 1.404352 |
C40 | C42 | 1.404495 |
C40 | H41 | 1.099753 |
C42 | H43 | 1.099732 |
C44 | H45 | 1.100608 |
C44 | C46 | 1.399089 |
C46 | H47 | 1.100477 |
C46 | C48 | 1.401372 |
C48 | H49 | 1.100416 |
C48 | C50 | 1.400352 |
C50 | H51 | 1.096561 |
C52 | C53 | 1.538290 |
C52 | C57 | 1.537121 |
C52 | C61 | 1.540163 |
C53 | H55 | 1.110863 |
C53 | H54 | 1.107754 |
C53 | H56 | 1.106619 |
C57 | H58 | 1.107325 |
C57 | H60 | 1.111285 |
C57 | H59 | 1.102755 |
C61 | H62 | 1.111225 |
C61 | H64 | 1.107936 |
C61 | H63 | 1.103347 |
C65 | C66 | 1.542746 |
C65 | C74 | 1.545447 |
C65 | C70 | 1.538458 |
C66 | H68 | 1.111332 |
C66 | H67 | 1.106461 |
C66 | H69 | 1.107645 |
C70 | H71 | 1.106188 |
C70 | H72 | 1.110965 |
C70 | H73 | 1.106898 |
C74 | H75 | 1.107101 |
C74 | H76 | 1.111173 |
C74 | H77 | 1.106542 |
C78 | N79 | 1.174933 |
CPCM Dielectric | -0.02046903Eh |
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 |
N | 1.8900 |
Value | Units | |
---|---|---|
Total Energy | -2124.31349036 | Eh |
Nuclear Repulsion | 5465.43054659 | Eh |
Electronic Energy | -7589.74403695 | Eh |
One Electron Energy | -13841.42092529 | Eh |
Two Electron Energy | 6251.67688833 | Eh |
Potential Energy | -4162.02764483 | Eh |
Kinetic Energy | 2037.71415447 | Eh |
Virial Ratio | 2.04249827 | |
MP2 Energy | -2127.67410127 | Eh |
Dispersion correction | -0.077645205 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 30.92939 | -27.10667 | 3.82272 |
y | -3.33655 | 3.36419 | 0.02763 |
z | 26.60142 | -24.51667 | 2.08476 |
μ [Debye] | 11.06782 |
Total Energy | -2124.31349036 | Eh |
CPCM Dielectric | -0.02046903 | Eh |
Nuclear Repulsion | 5465.43054659 | Eh |
MP2 Energy | -2127.67410127 | Eh |
Dispersion correction | -0.077645205 | Eh |