Title: | /3e-pcy3/3e-pcy3-05-c2/3e-pcy3-05-c2-orcasp 3e-pcy3-05-c2-orcasp |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4886 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ser, Cher Tian |
Formula: | C28H44BO4PPd |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Pd1 | O2 | 2.148709 |
Pd1 | C9 | 1.980122 |
Pd1 | P28 | 2.242968 |
Pd1 | O7 | 2.187695 |
O2 | H3 | 0.976872 |
O2 | B4 | 1.546699 |
B4 | O7 | 1.543812 |
B4 | O6 | 1.434718 |
B4 | O5 | 1.435423 |
O5 | H27 | 0.971784 |
O6 | H26 | 0.971613 |
O7 | H8 | 0.976850 |
C9 | C11 | 1.428959 |
C9 | C10 | 1.396371 |
C10 | H21 | 1.102796 |
C10 | C14 | 1.427158 |
C11 | H19 | 1.100046 |
C11 | C12 | 1.388633 |
C12 | C13 | 1.425280 |
C12 | H20 | 1.102191 |
C13 | C14 | 1.442932 |
C13 | C18 | 1.425555 |
C14 | C15 | 1.427266 |
C15 | C16 | 1.387175 |
C15 | H24 | 1.101696 |
C16 | H25 | 1.100796 |
C16 | C17 | 1.421952 |
C17 | H22 | 1.100577 |
C17 | C18 | 1.387396 |
C18 | H23 | 1.101643 |
P28 | C29 | 1.877557 |
P28 | C46 | 1.861670 |
P28 | C63 | 1.871348 |
C29 | H42 | 1.113883 |
C29 | C30 | 1.540196 |
C29 | C43 | 1.538822 |
C30 | H40 | 1.108998 |
C30 | H41 | 1.112131 |
C30 | C31 | 1.533883 |
C31 | H32 | 1.110101 |
C31 | H33 | 1.112572 |
C31 | C34 | 1.533550 |
C34 | H35 | 1.110017 |
C34 | H36 | 1.113723 |
C34 | C37 | 1.533572 |
C37 | C43 | 1.538055 |
C37 | H39 | 1.110260 |
C37 | H38 | 1.112882 |
C43 | H44 | 1.111797 |
C43 | H45 | 1.108480 |
C46 | C47 | 1.540410 |
C46 | C59 | 1.538535 |
C46 | H62 | 1.114477 |
C47 | H49 | 1.110574 |
C47 | H48 | 1.109366 |
C47 | C50 | 1.534543 |
C50 | H51 | 1.109920 |
C50 | H58 | 1.113595 |
C50 | C52 | 1.534936 |
C52 | H53 | 1.113579 |
C52 | H54 | 1.110026 |
C52 | C55 | 1.534378 |
C55 | H57 | 1.113259 |
C55 | H56 | 1.110230 |
C55 | C59 | 1.537039 |
C59 | H60 | 1.112034 |
C59 | H61 | 1.109710 |
C63 | C64 | 1.542340 |
C63 | H76 | 1.113609 |
C63 | C77 | 1.541128 |
C64 | H65 | 1.110324 |
C64 | H66 | 1.110657 |
C64 | C67 | 1.534088 |
C67 | H68 | 1.110008 |
C67 | H69 | 1.113844 |
C67 | C70 | 1.532803 |
C70 | H71 | 1.113155 |
C70 | H75 | 1.110061 |
C70 | C72 | 1.532649 |
C72 | H73 | 1.114070 |
C72 | C77 | 1.535578 |
C72 | H74 | 1.109839 |
C77 | H79 | 1.109114 |
C77 | H78 | 1.107830 |
CPCM Dielectric | -0.01563592Eh |
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 | -1883.69871215 | Eh |
Nuclear Repulsion | 4694.05578020 | Eh |
Electronic Energy | -6577.75449235 | Eh |
One Electron Energy | -11975.23751967 | Eh |
Two Electron Energy | 5397.48302732 | Eh |
Potential Energy | -3681.69513482 | Eh |
Kinetic Energy | 1797.99642268 | Eh |
Virial Ratio | 2.04766544 | |
MP2 Energy | -1886.69993472 | Eh |
Dispersion correction | -0.069247658 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 7.73386 | -6.71150 | 1.02236 |
y | -132.65210 | 129.73602 | -2.91608 |
z | 19.36357 | -19.27969 | 0.08388 |
μ [Debye] | 7.85732 |
Total Energy | -1883.69871215 | Eh |
CPCM Dielectric | -0.01563592 | Eh |
Nuclear Repulsion | 4694.0557802 | Eh |
MP2 Energy | -1886.69993472 | Eh |
Dispersion correction | -0.069247658 | Eh |