GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-85-c2dim/3t-tbujohnphos-85-c2dim-orcasp 3t-tbujohnphos-85-c2dim-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3768
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C60H70O2P2Pd2
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 P4 2.269938
Pd1 O70 2.105293
Pd1 C52 1.996769
Pd1 O2 2.143149
O2 H3 0.974350
O2 Pd69 2.105321
P4 C44 1.868894
P4 C34 1.933411
P4 C29 1.951985
H5 C6 1.100710
C6 C9 1.401855
C6 C10 1.405484
H7 C9 1.101122
H8 C10 1.100819
C9 C11 1.414338
C10 C12 1.401096
C11 C14 1.502293
C11 C13 1.411275
C12 H15 1.098729
C12 C13 1.406232
C13 H18 1.095189
C14 C44 1.435134
C14 C17 1.415735
H16 C17 1.100420
C17 C50 1.399489
H19 C21 1.110598
H20 C21 1.104957
C21 C29 1.541918
C21 H22 1.101599
H23 C25 1.107162
H24 C25 1.109448
C25 H26 1.110939
C25 C34 1.538436
H27 C30 1.105966
H28 C30 1.105293
C29 C30 1.544784
C29 C32 1.539949
C30 H36 1.110876
H31 C32 1.110563
C32 H38 1.106495
C32 H37 1.105432
H33 C35 1.108397
C34 C35 1.539383
C34 C39 1.539725
C35 H41 1.102199
C35 H43 1.110974
C39 H42 1.105024
C39 H46 1.110240
C39 H40 1.104491
C44 C47 1.413614
H45 C47 1.096200
C47 C48 1.400591
C48 H49 1.100307
C48 C50 1.399139
C50 H51 1.100493
C52 C53 1.393239
C52 C54 1.435494
C53 H64 1.100658
C53 C57 1.427238
C54 C55 1.388138
C54 H62 1.103081
C55 C56 1.425437
C55 H63 1.102394
C56 C57 1.442219
C56 C61 1.425243
C57 C58 1.426872
C58 C59 1.387279
C58 H67 1.101806
C59 C60 1.421975
C59 H68 1.100957
C60 H65 1.100698
C60 C61 1.387722
C61 H66 1.101778
Pd69 C120 1.996761
Pd69 P72 2.269939
Pd69 O70 2.143074
O70 H71 0.974341
P72 C102 1.933410
P72 C112 1.868881
P72 C97 1.951991
H73 C74 1.100704
C74 C77 1.401843
C74 C78 1.405489
H75 C77 1.101117
H76 C78 1.100814
C77 C79 1.414342
C78 C80 1.401096
C79 C82 1.502287
C79 C81 1.411278
C80 H83 1.098723
C80 C81 1.406235
C81 H86 1.095193
C82 C85 1.415744
C82 C112 1.435135
H84 C85 1.100415
C85 C118 1.399486
H87 C89 1.110599
H88 C89 1.104955
C89 H90 1.101609
C89 C97 1.541908
H91 C93 1.107147
H92 C93 1.109457
C93 H94 1.110943
C93 C102 1.538439
H95 C98 1.105967
H96 C98 1.105299
C97 C98 1.544776
C97 C100 1.539951
C98 H104 1.110876
H99 C100 1.110566
C100 H106 1.106489
C100 H105 1.105428
H101 C103 1.108402
C102 C103 1.539376
C102 C107 1.539731
C103 H111 1.110980
C103 H109 1.102197
C107 H108 1.104489
C107 H114 1.110234
C107 H110 1.105034
C112 C115 1.413623
H113 C115 1.096199
C115 C116 1.400590
C116 H117 1.100302
C116 C118 1.399143
C118 H119 1.100488
C120 C121 1.393247
C120 C122 1.435493
C121 C125 1.427232
C121 H132 1.100650
C122 C123 1.388140
C122 H130 1.103098
C123 H131 1.102392
C123 C124 1.425430
C124 C129 1.425247
C124 C125 1.442215
C125 C126 1.426877
C126 C127 1.387278
C126 H135 1.101805
C127 C128 1.421988
C127 H136 1.100949
C128 H133 1.100697
C128 C129 1.387720
C129 H134 1.101766

Solvation input

CPCM Dielectric -0.02497298Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -3408.29134047 Eh
Nuclear Repulsion 12727.11463203 Eh
Electronic Energy -16135.40597250 Eh
One Electron Energy -30136.87652794 Eh
Two Electron Energy 14001.47055544 Eh
Potential Energy -6646.01219334 Eh
Kinetic Energy 3237.72085287 Eh
Virial Ratio 2.05268227
MP2 Energy -3413.75627795 Eh
Dispersion correction -0.152998226 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00172 0.00188 0.00016
y -0.00724 0.00674 -0.00050
z -0.00297 0.00296 -0.00001
μ [Debye] 0.00133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3408.29134047 Eh
CPCM Dielectric -0.02497298 Eh
Nuclear Repulsion 12727.11463203 Eh
MP2 Energy -3413.75627795 Eh
Dispersion correction -0.152998226 Eh

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