Title: | /2g-pcy3/2g-pcy3-58-c2alt 2g-pcy3-58-c2alt-orcasp |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1789 |
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 | O4 | 2.080867 |
Pd1 | C9 | 1.972864 |
Pd1 | P28 | 2.263334 |
Pd1 | O2 | 2.280102 |
O2 | H6 | 0.980301 |
O2 | H3 | 1.008762 |
O4 | B7 | 1.338178 |
O5 | H26 | 0.974850 |
O5 | B7 | 1.393230 |
B7 | O8 | 1.430174 |
O8 | H27 | 0.973084 |
C9 | C11 | 1.431726 |
C9 | C10 | 1.390783 |
C10 | C14 | 1.428224 |
C10 | H21 | 1.099876 |
C11 | C12 | 1.387955 |
C11 | H19 | 1.100743 |
C12 | C13 | 1.426058 |
C12 | H20 | 1.102291 |
C13 | C18 | 1.425138 |
C13 | C14 | 1.442413 |
C14 | C15 | 1.426700 |
C15 | H24 | 1.102045 |
C15 | C16 | 1.387435 |
C16 | H25 | 1.100856 |
C16 | C17 | 1.421605 |
C17 | C18 | 1.387742 |
C17 | H22 | 1.100622 |
C18 | H23 | 1.101685 |
P28 | C29 | 1.873287 |
P28 | C46 | 1.880082 |
P28 | C63 | 1.863349 |
C29 | C43 | 1.542226 |
C29 | H42 | 1.113164 |
C29 | C30 | 1.540529 |
C30 | H40 | 1.109015 |
C30 | H41 | 1.107936 |
C30 | C31 | 1.535390 |
C31 | C34 | 1.532704 |
C31 | H33 | 1.114067 |
C31 | H32 | 1.109927 |
C34 | H36 | 1.112998 |
C34 | H35 | 1.110149 |
C34 | C37 | 1.532928 |
C37 | C43 | 1.534226 |
C37 | H38 | 1.113807 |
C37 | H39 | 1.110199 |
C43 | H45 | 1.110859 |
C43 | H44 | 1.111961 |
C46 | C59 | 1.539778 |
C46 | C47 | 1.539376 |
C46 | H62 | 1.112964 |
C47 | C50 | 1.537980 |
C47 | H49 | 1.108629 |
C47 | H48 | 1.111377 |
C50 | H51 | 1.110372 |
C50 | C52 | 1.533386 |
C50 | H58 | 1.113186 |
C52 | H54 | 1.110197 |
C52 | H53 | 1.113728 |
C52 | C55 | 1.533277 |
C55 | H56 | 1.110252 |
C55 | C59 | 1.533646 |
C55 | H57 | 1.112448 |
C59 | H60 | 1.111998 |
C59 | H61 | 1.107675 |
C63 | C64 | 1.540475 |
C63 | H76 | 1.113806 |
C63 | C77 | 1.537947 |
C64 | H65 | 1.110635 |
C64 | C67 | 1.534588 |
C64 | H66 | 1.109503 |
C67 | C70 | 1.534945 |
C67 | H69 | 1.113923 |
C67 | H68 | 1.109974 |
C70 | H71 | 1.113639 |
C70 | H75 | 1.110080 |
C70 | C72 | 1.534513 |
C72 | H74 | 1.110304 |
C72 | H73 | 1.113257 |
C72 | C77 | 1.537153 |
C77 | H79 | 1.109784 |
C77 | H78 | 1.111979 |
CPCM Dielectric | -0.01467361Eh |
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 | -1883.68896179 | Eh |
Nuclear Repulsion | 4708.38983184 | Eh |
Electronic Energy | -6592.07879363 | Eh |
One Electron Energy | -12004.29212693 | Eh |
Two Electron Energy | 5412.21333330 | Eh |
Potential Energy | -3681.71683572 | Eh |
Kinetic Energy | 1798.02787393 | Eh |
Virial Ratio | 2.04764169 | |
MP2 Energy | -1886.69201558 | Eh |
Dispersion correction | -0.069733254 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 14.57340 | -12.83931 | 1.73409 |
y | -119.04748 | 116.73648 | -2.31100 |
z | 79.53277 | -78.84125 | 0.69152 |
μ [Debye] | 7.55132 |
Total Energy | -1883.68896179 | Eh |
CPCM Dielectric | -0.01467361 | Eh |
Nuclear Repulsion | 4708.38983184 | Eh |
MP2 Energy | -1886.69201558 | Eh |
Dispersion correction | -0.069733254 | Eh |