GENERAL INFO

Title: S-3aa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493222
Program: Orca 6.1.1 - RELEASE
Author: Kiriakidi, Sofia
Formula: C79H97Au2NO12P2S
Calculation type: Geometry optimization Minimum
Method: DFT ( B97-3C )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
P1 C3 1.818688
P1 C4 1.815027
P1 C2 1.827606
P1 Au85 2.297891
C2 C5 1.420352
C2 C6 1.390127
C3 C8 1.381433
C3 C7 1.392490
C4 C9 1.389127
C4 C10 1.389860
C5 C11 1.475563
C5 C12 1.375544
C6 H14 1.077081
C6 C13 1.397471
C7 C15 1.388418
C7 H16 1.078599
C8 H18 1.076544
C8 C17 1.394410
C9 C19 1.384201
C9 H20 1.082123
C10 C21 1.396780
C10 H22 1.079434
C11 C24 1.376077
C11 C23 1.423358
C12 O53 1.361111
C12 C25 1.390849
C13 C25 1.371351
C13 H26 1.079483
C15 C72 1.534604
C15 C27 1.418526
C17 C67 1.539818
C17 C27 1.406615
C19 C28 1.404952
C19 C66 1.496432
C21 C65 1.533129
C21 C28 1.409832
C23 C29 1.390729
C23 P87 1.825601
C24 O59 1.359991
C24 C30 1.390485
C25 O54 1.360246
C27 O60 1.376234
C28 O61 1.371507
C29 C33 1.397883
C29 H34 1.078048
C30 C33 1.372378
C30 O58 1.360959
C31 C35 1.395306
C31 C36 1.386751
C31 P87 1.824743
C32 P87 1.806812
C32 C38 1.390705
C32 C37 1.390978
C33 H39 1.079432
C35 C40 1.391225
C35 H41 1.076288
C36 H43 1.078406
C36 C42 1.389122
C37 C44 1.389268
C37 H45 1.081928
C38 C46 1.387782
C38 H47 1.082238
C40 C79 1.531012
C40 C48 1.412356
C42 C48 1.401559
C42 C80 1.496850
C44 C73 1.495237
C44 C49 1.399583
C46 C49 1.400210
C46 C74 1.494586
C48 O63 1.370246
C49 O62 1.376798
C50 H52 1.089777
C50 O53 1.440014
C50 O54 1.439942
C50 H51 1.084268
H55 C56 1.089995
C56 H57 1.084175
C56 O58 1.442338
C56 O59 1.437421
O60 C68 1.434097
O61 C64 1.436681
O62 C75 1.435237
O63 C81 1.436935
C64 H89 1.088449
C64 H90 1.086915
C64 H88 1.086430
C65 C106 1.535518
C65 C108 1.535040
C65 C107 1.525286
C66 H109 1.087490
C66 H110 1.089807
C66 H111 1.087039
C67 C167 1.542318
C67 C166 1.535282
C67 C165 1.530355
C68 H71 1.087225
C68 H70 1.088964
C68 H69 1.085444
C72 C103 1.535501
C72 C105 1.533923
C72 C104 1.528675
C73 H97 1.086489
C73 H99 1.087263
C73 H98 1.090821
C74 H100 1.088250
C74 H102 1.086491
C74 H101 1.090113
C75 H76 1.089212
C75 H77 1.085276
C75 H78 1.090374
C79 C96 1.527153
C79 C94 1.535993
C79 C95 1.534552
C80 H91 1.087806
C80 H92 1.086778
C80 H93 1.089522
C81 H82 1.086590
C81 H83 1.086684
C81 H84 1.088090
Au85 Au86 3.021956
Au85 C113 2.454432
Au85 C112 2.269868
Au86 O130 2.169553
Au86 P87 2.244452
C94 H184 1.089905
C94 H185 1.083781
C94 H183 1.089776
C95 H178 1.083406
C95 H177 1.089821
C95 H179 1.089624
C96 H180 1.088170
C96 H182 1.089113
C96 H181 1.087500
C103 H169 1.085099
C103 H170 1.088658
C103 H168 1.089929
C104 H172 1.086264
C104 H171 1.088120
C104 H173 1.089369
C105 H175 1.089458
C105 H174 1.089695
C105 H176 1.082630
C106 H163 1.082517
C106 H162 1.089718
C106 H164 1.088152
C107 H157 1.087930
C107 H156 1.088253
C107 H158 1.084219
C108 H160 1.089729
C108 H159 1.089922
C108 H161 1.084804
C112 C114 1.499137
C112 C113 1.379911
C112 H140 1.077607
C113 N117 1.362549
C113 H118 1.080386
C114 H115 1.091263
C114 C133 1.540433
C114 H116 1.087865
N117 C120 1.465301
N117 S119 1.745260
S119 C123 1.795142
S119 O122 1.472253
S119 O121 1.470462
C120 H128 1.084761
C120 H129 1.086676
C120 H127 1.080642
C123 H125 1.083364
C123 H124 1.085880
C123 H126 1.081511
O130 C131 1.243241
C131 C133 1.495623
C131 O132 1.310583
O132 C142 1.454072
C133 C136 1.534605
C133 C135 1.565461
C134 C141 1.444524
C134 C136 1.344072
C134 C135 1.510744
C135 H138 1.085871
C135 H137 1.089422
C136 H139 1.078153
C141 C150 1.399282
C141 C146 1.401447
C142 H143 1.081783
C142 H145 1.084604
C142 H144 1.084814
C146 H151 1.081697
C146 C147 1.382868
C147 C148 1.391941
C147 H152 1.080472
C148 H153 1.081745
C148 C149 1.388615
C149 C150 1.386364
C149 H154 1.081584
C150 H155 1.081919
C165 H187 1.086113
C165 H188 1.083317
C165 H186 1.089319
C166 H191 1.088468
C166 H190 1.088436
C166 H189 1.089841
C167 H192 1.088694
C167 H193 1.086722
C167 H194 1.088423

Solvation input

CPCM Dielectric -0.21534333121097Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
P 2.1600
C 2.0400
H 1.3200
O 1.8240
Au 1.9920
N 1.8600
S 2.1600

Total SCF energy

Value Units
Total Energy -5375.65537720049178 Eh
Nuclear Repulsion 24463.55229384406994 Eh
Electronic Energy -29838.99232771334937 Eh
One Electron Energy -56137.49455687352747 Eh
Two Electron Energy 26298.50222916017810 Eh
Potential Energy -10553.86224242735261 Eh
Kinetic Energy 5178.20686522686083 Eh
Virial Ratio 2.03813067285889

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 242.281254370 -244.240689891 -1.959435521
y 237.858026319 -237.242706329 0.615319990
z -70.221684916 67.921189704 -2.300495213
μ [Debye] 7.838587084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.6553772 Eh
Dispersion correction -0.74349772 Eh
Final Single Point Energy -5376.99923142 Eh
CPCM Dielectric -0.21534333 Eh
Nuclear Repulsion 24463.55229384 Eh
Zero point vibrational energy 1.59195543 Eh
Total enthalpy -5375.30092204 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18663809 Eh
Rotational entropy 0.02016857 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.22972391 Eh
Final Gibbs free energy -5375.53064595 Eh

Report data Creative Commons License
This HTML file Creative Commons License