GENERAL INFO

Title: /3r-xphos/3r-xphos-33-ts-rxt-ya/3r-xphos-33-ts-rxt-ya-orcasp 3r-xphos-33-ts-rxt-ya-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3940
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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 2.130478
Pd1 P28 2.221956
Pd1 O2 2.005239
O2 H3 0.982496
O4 B7 1.571182
O4 H6 0.978311
O5 B7 1.453363
O5 H26 0.971175
B7 O8 1.480950
B7 C9 1.620128
O8 H27 0.976186
C9 C11 1.430660
C9 C10 1.395418
C10 C14 1.427952
C10 H21 1.104269
C11 H19 1.101598
C11 C12 1.386195
C12 C13 1.426500
C12 H20 1.102650
C13 C18 1.425751
C13 C14 1.443248
C14 C15 1.426278
C15 H24 1.101827
C15 C16 1.387518
C16 C17 1.421659
C16 H25 1.100908
C17 H22 1.100872
C17 C18 1.387636
C18 H23 1.101915
P28 C46 1.859534
P28 C29 1.860003
P28 C63 1.836578
C29 H42 1.115355
C29 C30 1.535950
C29 C43 1.540925
C30 C31 1.534202
C30 H41 1.111711
C30 H40 1.109620
C31 H33 1.114074
C31 C34 1.533243
C31 H32 1.110520
C34 C37 1.533697
C34 H36 1.110663
C34 H35 1.110338
C37 H39 1.109966
C37 H38 1.114166
C37 C43 1.534965
C43 H45 1.108832
C43 H44 1.110858
C46 C47 1.537364
C46 C60 1.538276
C46 H59 1.115345
C47 H58 1.113601
C47 H57 1.105868
C47 C48 1.535148
C48 H50 1.112255
C48 C51 1.533003
C48 H49 1.110285
C51 H53 1.113906
C51 C54 1.533421
C51 H52 1.110138
C54 H55 1.112673
C54 H56 1.110316
C54 C60 1.536893
C60 H62 1.108401
C60 H61 1.112023
C63 C72 1.419286
C63 C64 1.411422
C64 H71 1.099295
C64 C65 1.400469
C65 C67 1.402807
C65 H66 1.100281
C67 C69 1.400672
C67 H68 1.100456
C69 C72 1.413534
C69 H70 1.100178
C72 C73 1.508114
C73 C100 1.438120
C73 C74 1.432939
C74 C75 1.526986
C74 C85 1.405272
C75 C76 1.540712
C75 C81 1.538578
C75 H80 1.108810
C76 H78 1.106888
C76 H79 1.109644
C76 H77 1.109266
C81 H83 1.109864
C81 H84 1.105854
C81 H82 1.108950
C85 H86 1.101948
C85 C87 1.409281
C87 C90 1.522314
C87 C88 1.402707
C88 H89 1.100735
C88 C100 1.415356
C90 H91 1.111601
C90 C92 1.539815
C90 C96 1.536860
C92 H94 1.109247
C92 H95 1.108637
C92 H93 1.110030
C96 H99 1.110044
C96 H98 1.109261
C96 H97 1.110910
C100 C101 1.528206
C101 H102 1.107860
C101 C103 1.541094
C101 C107 1.535129
C103 H105 1.108131
C103 H106 1.109186
C103 H104 1.109700
C107 H108 1.109837
C107 H110 1.109527
C107 H109 1.108853

Solvation input

CPCM Dielectric -0.01958557Eh

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 -2462.99314213 Eh
Nuclear Repulsion 8171.02805280 Eh
Electronic Energy -10634.02119493 Eh
One Electron Energy -19698.97426374 Eh
Two Electron Energy 9064.95306881 Eh
Potential Energy -4837.77636775 Eh
Kinetic Energy 2374.78322562 Eh
Virial Ratio 2.03714441
MP2 Energy -2467.11267727 Eh
Dispersion correction -0.105934146 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.44647 -6.36938 3.07709
y -20.58988 18.18635 -2.40353
z 48.04430 -46.71089 1.33342
μ [Debye] 10.48732

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2462.99314213 Eh
CPCM Dielectric -0.01958557 Eh
Nuclear Repulsion 8171.0280528 Eh
MP2 Energy -2467.11267727 Eh
Dispersion correction -0.105934146 Eh

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