GENERAL INFO

Title: /3a-pph3/3a-pph3-39-t2-lig/3a-pph3-39-t2-lig-orcasp 3a-pph3-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5166
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H41BO4P2Pd
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 P28 2.389575
Pd1 O2 1.988392
Pd1 C9 2.015367
Pd1 O4 2.129902
O2 H3 0.977366
O4 B7 1.381534
O4 H6 1.026707
O5 B7 1.371330
O5 H26 0.983983
B7 O8 1.374314
O8 H27 0.972911
C9 C11 1.430801
C9 C10 1.394526
C10 C14 1.428194
C10 H21 1.102495
C11 H19 1.101644
C11 C12 1.389111
C12 H20 1.102200
C12 C13 1.425197
C13 C14 1.444216
C13 C18 1.426489
C14 C15 1.427092
C15 C16 1.387020
C15 H24 1.101567
C16 H25 1.100831
C16 C17 1.422523
C17 H22 1.100744
C17 C18 1.387854
C18 H23 1.101669
P28 C40 1.843492
P28 C51 1.832916
P28 C29 1.838814
C29 C30 1.411340
C29 C38 1.409694
C30 H31 1.105716
C30 C32 1.403742
C32 C34 1.403953
C32 H33 1.100809
C34 C36 1.405203
C34 H35 1.100888
C36 C38 1.402515
C36 H37 1.100889
C38 H39 1.100831
C40 C49 1.409953
C40 C41 1.411306
C41 H42 1.107252
C41 C43 1.404601
C43 C45 1.404141
C43 H44 1.101217
C45 C47 1.404975
C45 H46 1.100920
C47 C49 1.402570
C47 H48 1.100856
C49 H50 1.100786
C51 C60 1.411261
C51 C52 1.412778
C52 C54 1.401666
C52 H53 1.100727
C54 C56 1.403838
C54 H55 1.100309
C56 H57 1.100371
C56 C58 1.403109
C58 H59 1.100808
C58 C60 1.403267
C60 H61 1.099939
P62 C85 1.837369
P62 C63 1.836519
P62 C74 1.835467
C63 C72 1.413388
C63 C64 1.408667
C64 H65 1.100489
C64 C66 1.404882
C66 C68 1.404040
C66 H67 1.100847
C68 C70 1.405690
C68 H69 1.100675
C70 C72 1.401329
C70 H71 1.100814
C72 H73 1.102275
C74 C75 1.408964
C74 C83 1.411646
C75 H76 1.100873
C75 C77 1.404317
C77 C79 1.404464
C77 H78 1.100985
C79 C81 1.405259
C79 H80 1.100819
C81 C83 1.401445
C81 H82 1.100904
C83 H84 1.100496
C85 C86 1.410766
C85 C94 1.410474
C86 C88 1.402548
C86 H87 1.101201
C88 H89 1.100854
C88 C90 1.405510
C90 C92 1.403562
C90 H91 1.100831
C92 H93 1.100143
C92 C94 1.403204
C94 H95 1.103543

Solvation input

CPCM Dielectric -0.02397940Eh

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 -2906.83359782 Eh
Nuclear Repulsion 8381.79249829 Eh
Electronic Energy -11288.62609610 Eh
One Electron Energy -20731.75690659 Eh
Two Electron Energy 9443.13081049 Eh
Potential Energy -5724.62885171 Eh
Kinetic Energy 2817.79525390 Eh
Virial Ratio 2.03159859
MP2 Energy -2911.0422062 Eh
Dispersion correction -0.101093174 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.56136 -14.79622 -1.23486
y 128.61900 -125.98206 2.63695
z -15.17660 14.05316 -1.12344
μ [Debye] 7.93289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2906.83359782 Eh
CPCM Dielectric -0.0239794 Eh
Nuclear Repulsion 8381.79249829 Eh
MP2 Energy -2911.0422062 Eh
Dispersion correction -0.101093174 Eh

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