GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486786
Program: Orca 6.0.1 - RELEASE
Author: Kiriakidi, Sofia
Formula: C79H97Au2NO12P2S
Calculation type: Single point
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 1.807621
P1 C2 1.830934
P1 Au85 2.314618
P1 C3 1.826185
C2 C5 1.416402
C2 C6 1.387671
C3 C7 1.392667
C3 C8 1.383036
C4 C9 1.384974
C4 C10 1.388247
C5 C12 1.374490
C5 C11 1.472676
C6 C13 1.396831
C6 H14 1.076502
C7 H16 1.077131
C7 C15 1.389004
C8 C17 1.389392
C8 H18 1.079356
C9 C19 1.384126
C9 H20 1.082133
C10 H22 1.077913
C10 C21 1.393439
C11 C24 1.372255
C11 C23 1.415037
C12 C25 1.386495
C12 O53 1.359974
C13 C25 1.369644
C13 H26 1.079557
C15 C72 1.529968
C15 C27 1.410315
C17 C27 1.399416
C17 C67 1.496640
C19 C66 1.496141
C19 C28 1.402052
C21 C65 1.530759
C21 C28 1.408657
C23 C29 1.388424
C23 P87 1.816061
C24 O59 1.358963
C24 C30 1.386292
C25 O54 1.361922
C27 O60 1.376141
C28 O61 1.375739
C29 C33 1.395529
C29 H34 1.077051
C30 O58 1.357648
C30 C33 1.370361
C31 C36 1.386021
C31 P87 1.812494
C31 C35 1.383693
C32 C37 1.389916
C32 C38 1.385087
C32 P87 1.808423
C33 H39 1.079137
C35 H41 1.079726
C35 C40 1.396032
C36 H43 1.074258
C36 C42 1.385241
C37 H45 1.081771
C37 C44 1.384926
C38 C46 1.389462
C38 H47 1.082670
C40 C79 1.539575
C40 C48 1.408980
C42 C80 1.533842
C42 C48 1.412361
C44 C73 1.493962
C44 C49 1.399884
C46 C74 1.494377
C46 C49 1.396723
C48 O63 1.376306
C49 O62 1.376935
C50 O53 1.436263
C50 H52 1.090579
C50 H51 1.084871
C50 O54 1.438317
H55 C56 1.086728
C56 H57 1.088118
C56 O59 1.436428
C56 O58 1.439315
O60 C68 1.434455
O61 C64 1.434402
O62 C75 1.434337
O63 C81 1.433027
C64 H90 1.087025
C64 H88 1.085662
C64 H89 1.089277
C65 C108 1.534171
C65 C106 1.534844
C65 C107 1.526813
C66 H109 1.086745
C66 H110 1.090218
C66 H111 1.087440
C67 H166 1.090213
C67 H167 1.087356
C67 H165 1.086999
C68 H71 1.086811
C68 H70 1.089066
C68 H69 1.085790
C72 C105 1.527936
C72 C104 1.534907
C72 C103 1.534373
C73 H98 1.088855
C73 H99 1.086631
C73 H97 1.089508
C74 H100 1.090249
C74 H101 1.087438
C74 H102 1.086784
C75 H78 1.089002
C75 H76 1.090335
C75 H77 1.085344
C79 C95 1.530440
C79 C96 1.537049
C79 C94 1.535369
C80 C92 1.531248
C80 C91 1.533329
C80 C93 1.533546
C81 H84 1.088541
C81 H82 1.085571
C81 H83 1.087207
Au85 C112 2.093108
Au85 Au86 2.906465
Au86 O130 2.180737
Au86 P87 2.242232
C91 H190 1.082843
C91 H191 1.089393
C91 H189 1.089717
C92 H193 1.089332
C92 H192 1.088148
C92 H194 1.088887
C93 H186 1.089791
C93 H187 1.089082
C93 H188 1.084769
C94 H178 1.086330
C94 H179 1.088191
C94 H177 1.089909
C95 H184 1.082569
C95 H183 1.089782
C95 H185 1.086883
C96 H182 1.080877
C96 H181 1.086502
C96 H180 1.088374
C103 H172 1.089591
C103 H173 1.082250
C103 H171 1.089491
C104 H170 1.089769
C104 H169 1.085370
C104 H168 1.090112
C105 H176 1.089096
C105 H174 1.088138
C105 H175 1.086355
C106 H148 1.087539
C106 H146 1.089990
C106 H147 1.083653
C107 H152 1.088484
C107 H153 1.088098
C107 H154 1.084899
C108 H150 1.089651
C108 H149 1.089968
C108 H151 1.083966
C112 C113 1.379845
C112 C114 1.516931
C113 N117 1.355179
C113 H118 1.087055
C114 H115 1.091295
C114 H116 1.083995
C114 C133 1.553883
N117 C120 1.467363
N117 S119 1.755628
S119 O121 1.471173
S119 C123 1.792744
S119 O122 1.469415
C120 H128 1.086870
C120 H129 1.083612
C120 H127 1.083612
C123 H126 1.084318
C123 H125 1.085337
C123 H124 1.085069
O130 C131 1.242499
C131 C133 1.489249
C131 O132 1.310975
O132 C142 1.453701
C133 C136 1.545440
C133 C135 1.552781
C134 C141 1.417400
C134 C136 1.396404
C134 C135 1.490592
C135 H137 1.092001
C135 H138 1.087529
C136 H140 1.314824
C136 H139 1.085382
C141 C159 1.405928
C141 C155 1.406286
C142 H144 1.084030
C142 H143 1.081679
C142 H145 1.084939
C155 C156 1.378356
C155 H160 1.080053
C156 C157 1.392443
C156 H161 1.079073
C157 H162 1.081409
C157 C158 1.390885
C158 H163 1.080819
C158 C159 1.380550
C159 H164 1.080950

Solvation input

CPCM Dielectric -0.19638451297424Eh

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 -5375.59949351039904 Eh
Nuclear Repulsion 24798.10412750180330 Eh
Electronic Energy -30173.50723649922656 Eh
One Electron Energy -56812.24862773431232 Eh
Two Electron Energy 26638.74139123508576 Eh
Potential Energy -10554.13108696214840 Eh
Kinetic Energy 5178.53159345174845 Eh
Virial Ratio 2.03805478377458

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -45.629255158 45.472603546 -0.156651612
y 292.640328605 -297.570645491 -4.930316887
z 144.386317336 -144.787857026 -0.401539690
μ [Debye] 12.579665803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.59949351 Eh
Dispersion correction -0.75205825 Eh
Final Single Point Energy -5376.94306564 Eh
CPCM Dielectric -0.19638451 Eh
Nuclear Repulsion 24798.1041275 Eh
Zero point vibrational energy 1.58606425 Eh
Total enthalpy -5375.25083803 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18634964 Eh
Rotational entropy 0.0201428 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.2294097 Eh
Final Gibbs free energy -5375.48024773 Eh

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