GENERAL INFO

Title: Int1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486780
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 C4 1.812345
P1 C2 1.829146
P1 Au85 2.320318
P1 C3 1.831837
C2 C5 1.417982
C2 C6 1.386406
C3 C7 1.392662
C3 C8 1.384418
C4 C9 1.385469
C4 C10 1.389442
C5 C11 1.474475
C5 C12 1.374218
C6 C13 1.396818
C6 H14 1.078385
C7 H16 1.077355
C7 C15 1.391074
C8 C17 1.387711
C8 H18 1.078926
C9 H20 1.081239
C9 C19 1.383938
C10 H22 1.077797
C10 C21 1.393951
C11 C24 1.372743
C11 C23 1.418181
C12 C25 1.388551
C12 O53 1.358686
C13 H26 1.079527
C13 C25 1.369519
C15 C72 1.529894
C15 C27 1.408161
C17 C27 1.400378
C17 C67 1.496183
C19 C28 1.400198
C19 C66 1.495557
C21 C65 1.530823
C21 C28 1.409275
C23 P87 1.816173
C23 C29 1.386510
C24 O59 1.358246
C24 C30 1.388664
C25 O54 1.361528
C27 O60 1.375861
C28 O61 1.376231
C29 C33 1.396485
C29 H34 1.078804
C30 O58 1.357790
C30 C33 1.370336
C31 P87 1.810915
C31 C36 1.386386
C31 C35 1.381817
C32 P87 1.809618
C32 C37 1.389477
C32 C38 1.386723
C33 H39 1.079338
C35 H41 1.079534
C35 C40 1.395764
C36 C42 1.384202
C36 H43 1.073283
C37 H45 1.081438
C37 C44 1.386728
C38 C46 1.386631
C38 H47 1.081642
C40 C79 1.537264
C40 C48 1.406851
C42 C80 1.532896
C42 C48 1.412023
C44 C73 1.493970
C44 C49 1.397716
C46 C49 1.396577
C46 C74 1.493083
C48 O63 1.375466
C49 O62 1.378777
C50 O53 1.435768
C50 H52 1.090450
C50 H51 1.084973
C50 O54 1.437504
H55 C56 1.087218
C56 H57 1.087949
C56 O59 1.435819
C56 O58 1.438507
O60 C68 1.434167
O61 C64 1.434053
O62 C75 1.434008
O63 C81 1.432413
C64 H89 1.089367
C64 H90 1.087109
C64 H88 1.085662
C65 C108 1.533528
C65 C107 1.525220
C65 C106 1.535300
C66 H110 1.090266
C66 H109 1.086748
C66 H111 1.087356
C67 H166 1.090273
C67 H165 1.087121
C67 H167 1.087315
C68 H71 1.087064
C68 H69 1.085726
C68 H70 1.089274
C72 C103 1.533465
C72 C104 1.536115
C72 C105 1.527128
C73 H99 1.086742
C73 H98 1.090214
C73 H97 1.087790
C74 H102 1.086114
C74 H100 1.088259
C74 H101 1.089482
C75 H76 1.089523
C75 H78 1.090200
C75 H77 1.085428
C79 C94 1.532710
C79 C96 1.538781
C79 C95 1.531031
C80 C93 1.535059
C80 C92 1.531216
C80 C91 1.533599
C81 H84 1.088812
C81 H83 1.087541
C81 H82 1.085529
Au85 C112 2.076754
Au85 Au86 3.006106
Au86 O130 2.138629
Au86 P87 2.231852
C91 H189 1.089590
C91 H191 1.089229
C91 H190 1.082533
C92 H193 1.089119
C92 H192 1.088170
C92 H194 1.088273
C93 H186 1.089947
C93 H187 1.089734
C93 H188 1.085730
C94 H177 1.089509
C94 H178 1.086661
C94 H179 1.088252
C95 H184 1.082707
C95 H185 1.087416
C95 H183 1.089492
C96 H182 1.083063
C96 H180 1.088858
C96 H181 1.088985
C103 H171 1.089795
C103 H172 1.089007
C103 H173 1.083106
C104 H170 1.089851
C104 H168 1.089995
C104 H169 1.084377
C105 H175 1.088451
C105 H174 1.088348
C105 H176 1.086772
C106 H146 1.089871
C106 H148 1.087829
C106 H147 1.084067
C107 H152 1.088215
C107 H153 1.087472
C107 H154 1.086101
C108 H151 1.083123
C108 H149 1.089958
C108 H150 1.089787
C112 C113 1.427063
C112 C114 1.356493
C113 N117 1.305825
C113 H118 1.086892
C114 H115 1.086722
C114 H116 1.078120
N117 C120 1.464501
N117 S119 1.835208
S119 C123 1.788588
S119 O121 1.465485
S119 O122 1.463955
C120 H127 1.084043
C120 H129 1.083120
C120 H128 1.085156
C123 H126 1.084544
C123 H125 1.085438
C123 H124 1.085175
O130 C131 1.252178
C131 O132 1.324612
C131 C133 1.427424
O132 C142 1.449432
C133 C136 1.492264
C133 C134 1.540424
C133 C135 1.491983
C134 C136 1.476968
C134 C135 1.482173
C134 C141 1.455167
C135 H137 1.085580
C135 H138 1.080393
C136 H139 1.081702
C136 H140 1.085023
C141 C159 1.397716
C141 C155 1.397529
C142 H144 1.084680
C142 H143 1.082265
C142 H145 1.085601
C155 C156 1.384445
C155 H160 1.079747
C156 C157 1.385945
C156 H161 1.079201
C157 H162 1.081101
C157 C158 1.389129
C158 C159 1.384120
C158 H163 1.081313
C159 H164 1.080736

Solvation input

CPCM Dielectric -0.20573474590301Eh

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 -5375.60275266483950 Eh
Nuclear Repulsion 24874.48238136923828 Eh
Electronic Energy -30249.87939928817650 Eh
One Electron Energy -56963.61864402831270 Eh
Two Electron Energy 26713.73924474013620 Eh
Potential Energy -10554.14871185139782 Eh
Kinetic Energy 5178.54595918655923 Eh
Virial Ratio 2.03805253347780

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -100.055125227 101.689178593 1.634053367
y 316.845861782 -320.230112709 -3.384250927
z -32.108286843 32.656209819 0.547922976
μ [Debye] 9.653313894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.60275266 Eh
Dispersion correction -0.75045022 Eh
Final Single Point Energy -5376.9471812 Eh
CPCM Dielectric -0.20573475 Eh
Nuclear Repulsion 24874.48238137 Eh
Zero point vibrational energy 1.58901168 Eh
Total enthalpy -5375.25046459 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.19043182 Eh
Rotational entropy 0.02012012 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.2334692 Eh
Final Gibbs free energy -5375.48393379 Eh

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