GENERAL INFO

Title: Int2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486782
Program: Orca 6.0.1 - 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 C4 1.809214
P1 C2 1.832436
P1 C3 1.829354
P1 Au85 2.326361
C2 C5 1.417312
C2 C6 1.387457
C3 C8 1.383307
C3 C7 1.393372
C4 C9 1.385083
C4 C10 1.388491
C5 C12 1.375370
C5 C11 1.474472
C6 C13 1.396806
C6 H14 1.076801
C7 C15 1.389204
C7 H16 1.077216
C8 C17 1.389440
C8 H18 1.079099
C9 C19 1.383933
C9 H20 1.082153
C10 H22 1.078165
C10 C21 1.393991
C11 C24 1.372541
C11 C23 1.416105
C12 C25 1.386511
C12 O53 1.359825
C13 C25 1.369356
C13 H26 1.079600
C15 C27 1.410174
C15 C72 1.529547
C17 C27 1.399030
C17 C67 1.496672
C19 C66 1.496129
C19 C28 1.401728
C21 C65 1.530840
C21 C28 1.408558
C23 C29 1.387964
C23 P87 1.813878
C24 O59 1.359325
C24 C30 1.386666
C25 O54 1.362505
C27 O60 1.375916
C28 O61 1.376304
C29 C33 1.395442
C29 H34 1.077562
C30 O58 1.357865
C30 C33 1.370279
C31 C36 1.385959
C31 P87 1.813797
C31 C35 1.383948
C32 C37 1.389621
C32 C38 1.385205
C32 P87 1.808388
C33 H39 1.079149
C35 H41 1.079458
C35 C40 1.396283
C36 H43 1.073753
C36 C42 1.384840
C37 C44 1.384936
C37 H45 1.081731
C38 C46 1.389572
C38 H47 1.082680
C40 C79 1.539213
C40 C48 1.409848
C42 C80 1.534059
C42 C48 1.411786
C44 C73 1.493836
C44 C49 1.399263
C46 C49 1.396709
C46 C74 1.494455
C48 O63 1.376234
C49 O62 1.377596
C50 O53 1.436101
C50 H52 1.090549
C50 H51 1.085056
C50 O54 1.437984
H55 C56 1.086648
C56 O59 1.436184
C56 H57 1.088082
C56 O58 1.438987
O60 C68 1.434314
O61 C64 1.434175
O62 C75 1.434330
O63 C81 1.432760
C64 H90 1.087148
C64 H88 1.085657
C64 H89 1.089359
C65 C108 1.534140
C65 C106 1.534897
C65 C107 1.526503
C66 H109 1.086696
C66 H110 1.090259
C66 H111 1.087545
C67 H166 1.090154
C67 H165 1.087186
C67 H167 1.087230
C68 H71 1.086849
C68 H70 1.089012
C68 H69 1.085985
C72 C105 1.527449
C72 C104 1.534745
C72 C103 1.534544
C73 H99 1.086584
C73 H98 1.088809
C73 H97 1.089551
C74 H101 1.087360
C74 H102 1.086803
C74 H100 1.090418
C75 H76 1.090274
C75 H78 1.089331
C75 H77 1.085364
C79 C95 1.530947
C79 C96 1.535894
C79 C94 1.535620
C80 C92 1.531580
C80 C91 1.533393
C80 C93 1.533704
C81 H82 1.085611
C81 H84 1.088477
C81 H83 1.087105
Au85 C112 2.057378
Au85 Au86 2.886746
Au86 O130 2.181245
Au86 P87 2.236505
C91 H190 1.082845
C91 H191 1.089364
C91 H189 1.089686
C92 H193 1.089279
C92 H192 1.088202
C92 H194 1.088869
C93 H188 1.084933
C93 H186 1.089764
C93 H187 1.089023
C94 H178 1.087193
C94 H179 1.087912
C94 H177 1.089873
C95 H184 1.082345
C95 H183 1.089555
C95 H185 1.087706
C96 H180 1.088141
C96 H182 1.082246
C96 H181 1.087333
C103 H173 1.082278
C103 H171 1.089568
C103 H172 1.089604
C104 H169 1.085267
C104 H168 1.090170
C104 H170 1.089856
C105 H175 1.086648
C105 H174 1.088165
C105 H176 1.089172
C106 H148 1.087528
C106 H146 1.090007
C106 H147 1.083611
C107 H152 1.088514
C107 H153 1.088083
C107 H154 1.084642
C108 H150 1.089636
C108 H149 1.090008
C108 H151 1.084086
C112 C113 1.353028
C112 C114 1.502546
C113 N117 1.390296
C113 H118 1.086337
C114 H115 1.092004
C114 H116 1.085948
C114 C133 1.566262
N117 C120 1.466799
N117 S119 1.716137
S119 C123 1.796195
S119 O121 1.475515
S119 O122 1.473923
C120 H128 1.089745
C120 H129 1.084482
C120 H127 1.081315
C123 H124 1.084652
C123 H125 1.085074
C123 H126 1.084483
O130 C131 1.240745
C131 C133 1.492931
C131 O132 1.311815
O132 C142 1.453384
C133 C136 1.551057
C133 C135 1.554526
C134 C141 1.393463
C134 C135 1.478052
C134 C136 1.453418
C135 H138 1.087290
C135 H137 1.093979
C136 H140 1.108452
C136 H139 1.090759
C141 C159 1.414681
C141 C155 1.415078
C142 H143 1.081699
C142 H145 1.084946
C142 H144 1.083729
C155 H160 1.080189
C155 C156 1.374133
C156 C157 1.394519
C156 H161 1.078530
C157 H162 1.081232
C157 C158 1.394306
C158 C159 1.374936
C158 H163 1.080199
C159 H164 1.080354

Solvation input

CPCM Dielectric -0.19826055124502Eh

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 -5375.57689238454259 Eh
Nuclear Repulsion 24795.79991458421500 Eh
Electronic Energy -30171.17854641751182 Eh
One Electron Energy -56810.55160177716607 Eh
Two Electron Energy 26639.37305535965424 Eh
Potential Energy -10554.26160031871586 Eh
Kinetic Energy 5178.68470793417328 Eh
Virial Ratio 2.03801972808824

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -69.800976981 66.498720176 -3.302256805
y 307.917534292 -314.470865588 -6.553331296
z 121.940709163 -122.219857318 -0.279148155
μ [Debye] 18.666036714

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.57689238 Eh
Dispersion correction -0.7470199 Eh
Final Single Point Energy -5376.95236436 Eh
CPCM Dielectric -0.19826055 Eh
Nuclear Repulsion 24795.79991458 Eh
Zero point vibrational energy 1.58935362 Eh
Total enthalpy -5375.25603035 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18841927 Eh
Rotational entropy 0.02015404 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.23149056 Eh
Final Gibbs free energy -5375.48752091 Eh

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