GENERAL INFO

Title: /3h-ruphos/3h-ruphos-04-ts-c1-c2 3h-ruphos-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1159
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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 2.252212
Pd1 O2 2.027090
Pd1 O4 2.135887
Pd1 C9 2.173585
O2 H3 0.979406
O4 H6 0.976940
O4 B7 1.493183
O5 H26 0.974711
O5 B7 1.436384
B7 O8 1.429255
B7 C9 1.874016
O8 H27 0.972671
C9 C11 1.444936
C9 C10 1.402329
C10 C14 1.424338
C10 H21 1.099074
C11 C12 1.382344
C11 H19 1.101262
C12 H20 1.101900
C12 C13 1.431261
C13 C14 1.442445
C13 C18 1.422580
C14 C15 1.426576
C15 C16 1.388268
C15 H24 1.100966
C16 C17 1.420769
C16 H25 1.100607
C17 H22 1.100778
C17 C18 1.389914
C18 H23 1.101475
P28 C63 1.859599
P28 C29 1.872736
P28 C46 1.875141
C29 C43 1.538756
C29 H42 1.112777
C29 C30 1.543642
C30 C31 1.534538
C30 H40 1.110461
C30 H41 1.110708
C31 H32 1.110383
C31 C34 1.533827
C31 H33 1.112836
C34 H35 1.110372
C34 H36 1.113747
C34 C37 1.533451
C37 C43 1.536741
C37 H38 1.113488
C37 H39 1.110480
C43 H44 1.111077
C43 H45 1.108447
C46 C47 1.540777
C46 C60 1.538739
C46 H59 1.112965
C47 H58 1.109403
C47 C48 1.535960
C47 H57 1.105668
C48 H50 1.112766
C48 C51 1.532778
C48 H49 1.110927
C51 H52 1.110546
C51 H53 1.113859
C51 C54 1.531794
C54 H56 1.109775
C54 C60 1.533889
C54 H55 1.111026
C60 H62 1.105228
C60 H61 1.111153
C63 C72 1.423017
C63 C64 1.413102
C64 H65 1.096663
C64 C66 1.400528
C66 C68 1.401487
C66 H67 1.100451
C68 C69 1.399127
C68 H71 1.100580
C69 C72 1.410605
C69 H70 1.100464
C72 C73 1.492967
C73 C74 1.420821
C73 C92 1.415536
C74 C86 1.412440
C74 O75 1.356839
O75 C76 1.454810
C76 C82 1.527809
C76 C77 1.521236
C76 H81 1.111416
C77 H79 1.109733
C77 H78 1.106299
C77 H80 1.107839
C82 H85 1.106971
C82 H84 1.109098
C82 H83 1.108458
C86 H87 1.094820
C86 C88 1.399538
C88 C90 1.401837
C88 H89 1.100851
C90 C92 1.410063
C90 H91 1.097736
C92 O93 1.368156
O93 C94 1.443343
C94 C96 1.522503
C94 C100 1.527895
C94 H95 1.115139
C96 H99 1.108631
C96 H97 1.105683
C96 H98 1.107481
C100 H102 1.108986
C100 H101 1.107147
C100 H103 1.108127

Solvation input

CPCM Dielectric -0.01744770Eh

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 -2495.56805457 Eh
Nuclear Repulsion 8068.78926982 Eh
Electronic Energy -10564.35732439 Eh
One Electron Energy -19546.15532780 Eh
Two Electron Energy 8981.79800341 Eh
Potential Energy -4903.02049982 Eh
Kinetic Energy 2407.45244525 Eh
Virial Ratio 2.03660118
MP2 Energy -2499.65219684 Eh
Dispersion correction -0.100029351 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.19490 -45.95286 1.24204
y -46.30138 45.88001 -0.42138
z 151.44360 -149.07482 2.36878
μ [Debye] 6.88229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.56805457 Eh
CPCM Dielectric -0.0174477 Eh
Nuclear Repulsion 8068.78926982 Eh
MP2 Energy -2499.65219684 Eh
Dispersion correction -0.100029351 Eh

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