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:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

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

Solvation input

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

Total SCF energy

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

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

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

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