Title: | /3h-ptbu3/3h-ptbu3-6ome17-ts-t2-t3/3h-ptbu3-6ome17-ts-t2-t3-orcasp 3h_ptbu3_6ome17_ts_t2_t3 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5570 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C23H42BO6PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | O2 | 2.001290 |
Pd1 | C12 | 2.019355 |
Pd1 | P30 | 2.461974 |
O2 | H3 | 0.978331 |
O4 | H6 | 0.985978 |
O4 | H5 | 0.976116 |
O7 | B9 | 1.387231 |
O7 | H8 | 0.973742 |
B9 | O11 | 1.368829 |
B9 | O10 | 1.372766 |
O10 | H28 | 0.973646 |
O11 | H29 | 0.996108 |
C12 | C13 | 1.396259 |
C12 | C14 | 1.432513 |
C13 | C17 | 1.430690 |
C13 | H24 | 1.104349 |
C14 | C15 | 1.386021 |
C14 | H22 | 1.100121 |
C15 | H23 | 1.101986 |
C15 | C16 | 1.429163 |
C16 | C21 | 1.417927 |
C16 | C17 | 1.443181 |
C17 | C18 | 1.421761 |
C18 | H26 | 1.101617 |
C18 | C19 | 1.388824 |
C19 | H27 | 1.098206 |
C19 | C20 | 1.426364 |
C20 | O70 | 1.364152 |
C20 | C21 | 1.395882 |
C21 | H25 | 1.100040 |
P30 | C31 | 1.939894 |
P30 | C44 | 1.941927 |
P30 | C57 | 1.941580 |
C31 | C32 | 1.544527 |
C31 | C36 | 1.538600 |
C31 | C40 | 1.541361 |
C32 | H33 | 1.111486 |
C32 | H34 | 1.109579 |
C32 | H35 | 1.102585 |
C36 | H37 | 1.111708 |
C36 | H39 | 1.105584 |
C36 | H38 | 1.104906 |
C40 | H42 | 1.111049 |
C40 | H43 | 1.106614 |
C40 | H41 | 1.105838 |
C44 | C49 | 1.542200 |
C44 | C45 | 1.543561 |
C44 | C53 | 1.538595 |
C45 | H47 | 1.103417 |
C45 | H46 | 1.111305 |
C45 | H48 | 1.101994 |
C49 | H50 | 1.105075 |
C49 | H52 | 1.110794 |
C49 | H51 | 1.107071 |
C53 | H54 | 1.104234 |
C53 | H56 | 1.106339 |
C53 | H55 | 1.111642 |
C57 | C66 | 1.543863 |
C57 | C62 | 1.538516 |
C57 | C58 | 1.546187 |
C58 | H61 | 1.111376 |
C58 | H59 | 1.103678 |
C58 | H60 | 1.108026 |
C62 | H63 | 1.111327 |
C62 | H64 | 1.105965 |
C62 | H65 | 1.106317 |
C66 | H69 | 1.107162 |
C66 | H67 | 1.105655 |
C66 | H68 | 1.111240 |
O70 | C71 | 1.413201 |
C71 | H74 | 1.106070 |
C71 | H72 | 1.113702 |
C71 | H73 | 1.113739 |
CPCM Dielectric | -0.01586154Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1842.54669743 | Eh |
Nuclear Repulsion | 4150.84187535 | Eh |
Electronic Energy | -5993.38857277 | Eh |
One Electron Energy | -10841.37026307 | Eh |
Two Electron Energy | 4847.98169029 | Eh |
Potential Energy | -3599.89650619 | Eh |
Kinetic Energy | 1757.34980876 | Eh |
Virial Ratio | 2.04848032 | |
MP2 Energy | -1845.42349761 | Eh |
Dispersion correction | -0.063728053 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 12.52811 | -11.33406 | 1.19405 |
y | 0.37042 | -1.22902 | -0.85859 |
z | 25.18340 | -23.94811 | 1.23529 |
μ [Debye] | 4.88189 |
Total Energy | -1842.54669743 | Eh |
CPCM Dielectric | -0.01586154 | Eh |
Nuclear Repulsion | 4150.84187535 | Eh |
MP2 Energy | -1845.42349761 | Eh |
Dispersion correction | -0.063728053 | Eh |