GENERAL INFO

Title: R-3aa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493221
Program: Orca 6.1.1 - RELEASE
Author: Kiriakidi, Sofia
Formula: C79H97Au2NO12P2S
Calculation type: Geometry optimization
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 1.830996
P1 C4 1.807753
P1 C3 1.835001
P1 Au85 2.315799
C2 C5 1.424256
C2 C6 1.391361
C3 C8 1.386408
C3 C7 1.396763
C4 C9 1.388544
C4 C10 1.390038
C5 C11 1.482084
C5 C12 1.378928
C6 C13 1.397193
C6 H14 1.077156
C7 C15 1.389931
C7 H16 1.077258
C8 H18 1.078599
C8 C17 1.390611
C9 C19 1.385463
C9 H20 1.081959
C10 C21 1.394708
C10 H22 1.078280
C11 C24 1.376329
C11 C23 1.419089
C12 C25 1.389090
C12 O53 1.361546
C13 H26 1.079621
C13 C25 1.371537
C15 C72 1.530750
C15 C27 1.411605
C17 C67 1.496936
C17 C27 1.401361
C19 C66 1.496428
C19 C28 1.403785
C21 C28 1.410480
C21 C65 1.532713
C23 P87 1.814741
C23 C29 1.391539
C24 C30 1.390527
C24 O59 1.362950
C25 O54 1.361590
C27 O60 1.371026
C28 O61 1.374294
C29 H34 1.078497
C29 C33 1.395213
C30 O58 1.360978
C30 C33 1.371914
C31 C35 1.386512
C31 P87 1.813817
C31 C36 1.386973
C32 P87 1.813916
C32 C37 1.392570
C32 C38 1.388319
C33 H39 1.078728
C35 H41 1.080387
C35 C40 1.395708
C36 H43 1.074794
C36 C42 1.388269
C37 H45 1.081680
C37 C44 1.386601
C38 C46 1.391336
C38 H47 1.082941
C40 C79 1.540559
C40 C48 1.414410
C42 C80 1.536344
C42 C48 1.414054
C44 C73 1.494786
C44 C49 1.401211
C46 C49 1.398523
C46 C74 1.495557
C48 O63 1.375183
C49 O62 1.376784
C50 O53 1.438604
C50 H52 1.089628
C50 H51 1.085544
C50 O54 1.441680
H55 C56 1.090329
C56 H57 1.083501
C56 O58 1.440453
C56 O59 1.439616
O60 C68 1.436552
O61 C64 1.435802
O62 C75 1.435246
O63 C81 1.433371
C64 H89 1.088995
C64 H88 1.085809
C64 H90 1.086867
C65 C106 1.535758
C65 C107 1.527285
C65 C108 1.534271
C66 H109 1.086994
C66 H110 1.090139
C66 H111 1.087072
C67 H165 1.087921
C67 H166 1.089548
C67 H167 1.086949
C68 H69 1.086510
C68 H71 1.086786
C68 H70 1.088279
C72 C105 1.527069
C72 C103 1.534859
C72 C104 1.534591
C73 H99 1.086616
C73 H98 1.089004
C73 H97 1.089459
C74 H102 1.087004
C74 H100 1.090529
C74 H101 1.087234
C75 H77 1.085293
C75 H76 1.090370
C75 H78 1.089028
C79 C95 1.531839
C79 C94 1.534018
C79 C96 1.537664
C80 C92 1.531995
C80 C91 1.534032
C80 C93 1.533920
C81 H83 1.087335
C81 H84 1.088189
C81 H82 1.085937
Au85 C112 2.222082
Au85 Au86 2.905856
Au86 O130 2.146797
Au86 P87 2.229738
C91 H189 1.089690
C91 H190 1.082638
C91 H191 1.089365
C92 H192 1.088196
C92 H194 1.088957
C92 H193 1.089324
C93 H186 1.089831
C93 H188 1.084499
C93 H187 1.088803
C94 H177 1.089964
C94 H178 1.086702
C94 H179 1.086911
C95 H185 1.087723
C95 H184 1.082108
C95 H183 1.089237
C96 H180 1.088287
C96 H182 1.084163
C96 H181 1.087137
C103 H171 1.089845
C103 H173 1.083165
C103 H172 1.089614
C104 H168 1.089909
C104 H169 1.084360
C104 H170 1.088759
C105 H175 1.088756
C105 H176 1.088984
C105 H174 1.088227
C106 H146 1.089847
C106 H147 1.083949
C106 H148 1.086121
C107 H152 1.088306
C107 H153 1.088334
C107 H154 1.087763
C108 H150 1.088182
C108 H149 1.089682
C108 H151 1.083392
C112 H140 1.078348
C112 C114 1.520534
C112 C113 1.401967
C113 H118 1.084344
C113 N117 1.345376
C114 H115 1.090439
C114 H116 1.088792
C114 C133 1.536536
N117 S119 1.758788
N117 C120 1.469125
S119 O122 1.469206
S119 C123 1.787498
S119 O121 1.469853
C120 H128 1.086594
C120 H127 1.083669
C120 H129 1.083215
C123 H125 1.083269
C123 H126 1.082296
C123 H124 1.084111
O130 C131 1.240966
C131 O132 1.313308
C131 C133 1.502953
O132 C142 1.452525
C133 C135 1.580224
C133 C136 1.514708
C134 C135 1.509333
C134 C141 1.445606
C134 C136 1.345489
C135 H137 1.088391
C135 H138 1.087736
C136 H139 1.077818
C141 C159 1.399522
C141 C155 1.401466
C142 H143 1.081692
C142 H145 1.085576
C142 H144 1.082048
C155 H160 1.081331
C155 C156 1.383027
C156 C157 1.391727
C156 H161 1.079898
C157 H162 1.081804
C157 C158 1.388774
C158 H163 1.081660
C158 C159 1.386507
C159 H164 1.081969

Solvation input

CPCM Dielectric -0.20198867184139Eh

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 -5375.64885839815906 Eh
Nuclear Repulsion 24630.51040314240527 Eh
Electronic Energy -30005.95727286872352 Eh
One Electron Energy -56475.03820507378987 Eh
Two Electron Energy 26469.08093220506635 Eh
Potential Energy -10553.80888268284616 Eh
Kinetic Energy 5178.16002428468801 Eh
Virial Ratio 2.03813880474672

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -9.537970450 13.715193579 4.177223129
y 342.552519144 -343.377892503 -0.825373359
z 150.362197003 -153.213745523 -2.851548520
μ [Debye] 13.025757068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.6488584 Eh
Dispersion correction -0.74269967 Eh
Final Single Point Energy -5376.99637412 Eh
CPCM Dielectric -0.20198867 Eh
Nuclear Repulsion 24630.51040314 Eh
Zero point vibrational energy 1.59143299 Eh
Total enthalpy -5375.29920171 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.1850535 Eh
Rotational entropy 0.02015531 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.22812606 Eh
Final Gibbs free energy -5375.52732777 Eh

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