GENERAL INFO

Title: Int2ent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486783
Program: Orca 6.0.1 - RELEASE
Author: Kiriakidi, Sofia
Formula: C79H97Au2NO12P2S
Calculation type: Single point 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 C2 1.822354
P1 C3 1.822018
P1 C4 1.819795
P1 Au85 2.327698
C2 C6 1.388449
C2 C5 1.413229
C3 C8 1.378749
C3 C7 1.387464
C4 C9 1.388749
C4 C10 1.382634
C5 C11 1.475056
C5 C12 1.373615
C6 H14 1.076791
C6 C13 1.396253
C7 C15 1.388296
C7 H16 1.075446
C8 H18 1.077558
C8 C17 1.392523
C9 C19 1.379773
C9 H20 1.080660
C10 H22 1.078486
C10 C21 1.401947
C11 C24 1.372943
C11 C23 1.416038
C12 O53 1.359384
C12 C25 1.386023
C13 C25 1.369478
C13 H26 1.079503
C15 C72 1.534058
C15 C27 1.415639
C17 C27 1.405913
C17 C67 1.538837
C19 C28 1.405978
C19 C66 1.495600
C21 C65 1.535174
C21 C28 1.401119
C23 C29 1.387849
C23 P87 1.816405
C24 O59 1.360181
C24 C30 1.387910
C25 O54 1.359949
C27 O60 1.377782
C28 O61 1.378186
C29 H34 1.076715
C29 C33 1.395774
C30 O58 1.358909
C30 C33 1.370398
C31 C36 1.384639
C31 P87 1.813390
C31 C35 1.391979
C32 C37 1.390051
C32 P87 1.802112
C32 C38 1.385358
C33 H39 1.079358
C35 H41 1.076910
C35 C40 1.389234
C36 H43 1.079586
C36 C42 1.388100
C37 H45 1.082147
C37 C44 1.385716
C38 H47 1.082365
C38 C46 1.388822
C40 C79 1.528756
C40 C48 1.409418
C42 C48 1.399885
C42 C80 1.496140
C44 C73 1.494027
C44 C49 1.400124
C46 C74 1.494304
C46 C49 1.397349
C48 O63 1.375244
C49 O62 1.376356
C50 H52 1.089873
C50 O53 1.436624
C50 O54 1.438350
C50 H51 1.085269
H55 C56 1.085669
C56 O59 1.434699
C56 H57 1.088622
C56 O58 1.442936
O60 C68 1.432682
O61 C64 1.431012
O62 C75 1.434386
O63 C81 1.434257
C64 H88 1.085591
C64 H90 1.089623
C64 H89 1.090154
C65 C106 1.530288
C65 C108 1.535530
C65 C107 1.534534
C66 H109 1.088343
C66 H110 1.089399
C66 H111 1.086726
C67 C165 1.529430
C67 C167 1.542245
C67 C166 1.534334
C68 H71 1.087189
C68 H70 1.088608
C68 H69 1.085593
C72 C105 1.534175
C72 C103 1.532916
C72 C104 1.530105
C73 H99 1.086483
C73 H98 1.088513
C73 H97 1.089867
C74 H102 1.087142
C74 H101 1.086756
C74 H100 1.090581
C75 H77 1.085278
C75 H76 1.090384
C75 H78 1.088985
C79 C94 1.535977
C79 C95 1.532996
C79 C96 1.526880
C80 H91 1.086849
C80 H93 1.090300
C80 H92 1.087244
C81 H82 1.085650
C81 H84 1.089356
C81 H83 1.087150
Au85 Au86 2.971731
Au85 C112 2.071190
Au86 O130 2.199141
Au86 P87 2.240222
C94 H185 1.083623
C94 H183 1.089723
C94 H184 1.089847
C95 H179 1.089508
C95 H178 1.084214
C95 H177 1.089887
C96 H180 1.088214
C96 H181 1.085873
C96 H182 1.088830
C103 H170 1.088755
C103 H168 1.089964
C103 H169 1.085439
C104 H173 1.089623
C104 H171 1.088396
C104 H172 1.085269
C105 H175 1.089326
C105 H174 1.089512
C105 H176 1.082139
C106 H164 1.087434
C106 H162 1.089900
C106 H163 1.083342
C107 H156 1.088613
C107 H158 1.081702
C107 H157 1.088640
C108 H160 1.087553
C108 H159 1.090243
C108 H161 1.088888
C112 C113 1.351772
C112 C114 1.498462
C113 H118 1.085983
C113 N117 1.391970
C114 C133 1.547989
C114 H116 1.089310
C114 H115 1.092713
N117 S119 1.709322
N117 C120 1.468073
S119 O122 1.475184
S119 O121 1.475530
S119 C123 1.794056
C120 H128 1.089136
C120 H129 1.084756
C120 H127 1.081325
C123 H124 1.083527
C123 H126 1.084241
C123 H125 1.084032
O130 C131 1.237648
C131 C133 1.500194
C131 O132 1.312629
O132 C142 1.453473
C133 C135 1.552360
C133 C136 1.572006
C134 C136 1.462760
C134 C141 1.392932
C134 C135 1.472289
C135 H138 1.084353
C135 H137 1.096374
C136 H140 1.104661
C136 H139 1.085259
C141 C146 1.414017
C141 C150 1.415561
C142 H143 1.081726
C142 H145 1.083379
C142 H144 1.084749
C146 C147 1.374303
C146 H151 1.078934
C147 C148 1.393948
C147 H152 1.079575
C148 H153 1.081216
C148 C149 1.394753
C149 C150 1.374191
C149 H154 1.080167
C150 H155 1.079818
C165 H186 1.089259
C165 H187 1.084825
C165 H188 1.082764
C166 H189 1.089907
C166 H191 1.088112
C166 H190 1.088809
C167 H194 1.088979
C167 H192 1.088910
C167 H193 1.085639

Solvation input

CPCM Dielectric -0.20602640147194Eh

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 -5375.61106977007876 Eh
Nuclear Repulsion 24726.94812030435060 Eh
Electronic Energy -30102.35316367295673 Eh
One Electron Energy -56670.14889629058598 Eh
Two Electron Energy 26567.79573261762926 Eh
Potential Energy -10554.13344939935996 Eh
Kinetic Energy 5178.52237962928120 Eh
Virial Ratio 2.03805886615767

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 213.143337256 -213.679110946 -0.535773689
y 144.591378667 -152.835357162 -8.243978495
z -35.353616375 33.994197311 -1.359419064
μ [Debye] 21.281127677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.61106977 Eh
Dispersion correction -0.74988582 Eh
Final Single Point Energy -5376.95264865 Eh
CPCM Dielectric -0.2060264 Eh
Nuclear Repulsion 24726.9481203 Eh
Zero point vibrational energy 1.59120257 Eh
Total enthalpy -5375.25504572 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18675977 Eh
Rotational entropy 0.02015577 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.22983279 Eh
Final Gibbs free energy -5375.48487851 Eh

Report data Creative Commons License
This HTML file Creative Commons License