GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-12-ts-rxt-t1 3q-adjohnphos-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/736
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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 O2 1.970636
Pd1 O4 2.101664
Pd1 P28 2.255181
O2 H3 0.981425
O4 B7 1.598670
O4 H6 0.975804
O5 B7 1.428430
O5 H26 0.974118
B7 O8 1.476445
B7 C9 1.625044
O8 H27 0.973294
C9 C10 1.396420
C9 C11 1.431449
C10 H21 1.104412
C10 C14 1.426647
C11 C12 1.386883
C11 H19 1.102260
C12 H20 1.102482
C12 C13 1.427826
C13 C18 1.425797
C13 C14 1.442000
C14 C15 1.424964
C15 C16 1.388147
C15 H24 1.101345
C16 C17 1.421910
C16 H25 1.100884
C17 H22 1.100804
C17 C18 1.389113
C18 H23 1.101714
P28 C29 1.856534
P28 C50 1.913989
P28 C75 1.930568
C29 C30 1.416660
C29 C38 1.425872
C30 H31 1.096117
C30 C32 1.398807
C32 H33 1.100234
C32 C34 1.401144
C34 H35 1.100461
C34 C36 1.397298
C36 C38 1.417258
C36 H37 1.100138
C38 C39 1.490062
C39 C48 1.412248
C39 C40 1.414140
C40 H41 1.101234
C40 C42 1.403462
C42 H43 1.100215
C42 C44 1.402223
C44 H45 1.098824
C44 C46 1.402793
C46 H47 1.100537
C46 C48 1.403844
C48 H49 1.096677
C50 C69 1.550169
C50 C51 1.550452
C50 C72 1.550279
C51 C54 1.541107
C51 H52 1.111406
C51 H53 1.104403
C54 C56 1.538049
C54 C66 1.540561
C54 H55 1.110871
C56 H57 1.111360
C56 H65 1.111112
C56 C58 1.538231
C58 H59 1.111015
C58 C60 1.539344
C58 C69 1.547627
C60 H63 1.111644
C60 H64 1.111259
C60 C61 1.538874
C61 H62 1.110582
C61 C72 1.541399
C61 C66 1.540067
C66 H68 1.111040
C66 H67 1.110514
C69 H70 1.108442
C69 H71 1.106042
C72 H74 1.108823
C72 H73 1.106706
C75 C94 1.550759
C75 C76 1.549021
C75 C97 1.555162
C76 C79 1.546531
C76 H78 1.108173
C76 H77 1.108545
C79 C81 1.539450
C79 H80 1.111251
C79 C91 1.538417
C81 H82 1.111865
C81 C83 1.539311
C81 H90 1.111358
C83 C94 1.542189
C83 H84 1.110827
C83 C85 1.539414
C85 C86 1.539012
C85 H89 1.111550
C85 H88 1.110050
C86 C91 1.538010
C86 H87 1.110479
C86 C97 1.541050
C91 H93 1.111290
C91 H92 1.111587
C94 H95 1.108991
C94 H96 1.109774
C97 H98 1.108591
C97 H99 1.107618

Solvation input

CPCM Dielectric -0.01836822Eh

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 -2419.09558275 Eh
Nuclear Repulsion 7690.17034476 Eh
Electronic Energy -10109.26592751 Eh
One Electron Energy -18679.85292537 Eh
Two Electron Energy 8570.58699786 Eh
Potential Energy -4750.29435338 Eh
Kinetic Energy 2331.19877063 Eh
Virial Ratio 2.03770455
MP2 Energy -2423.07051203 Eh
Dispersion correction -0.103206541 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.87058 81.86882 -3.00176
y 15.62233 -13.72994 1.89239
z -15.48610 15.05141 -0.43469
μ [Debye] 9.08695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.09558275 Eh
CPCM Dielectric -0.01836822 Eh
Nuclear Repulsion 7690.17034476 Eh
MP2 Energy -2423.07051203 Eh
Dispersion correction -0.103206541 Eh

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