GENERAL INFO

Title: TS1ent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486785
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 C3 1.821000
P1 C2 1.821408
P1 C4 1.822793
P1 Au85 2.332079
C2 C6 1.390751
C2 C5 1.410093
C3 C8 1.378804
C3 C7 1.385053
C4 C9 1.389929
C4 C10 1.382589
C5 C11 1.473311
C5 C12 1.375612
C6 C13 1.394262
C6 H14 1.076611
C7 C15 1.385296
C7 H16 1.075052
C8 H18 1.078465
C8 C17 1.393331
C9 H20 1.080103
C9 C19 1.379987
C10 H22 1.078282
C10 C21 1.402758
C11 C24 1.371360
C11 C23 1.414989
C12 C25 1.384857
C12 O53 1.360201
C13 H26 1.079427
C13 C25 1.370182
C15 C72 1.535255
C15 C27 1.415074
C17 C67 1.539376
C17 C27 1.408587
C19 C28 1.406648
C19 C66 1.495722
C21 C65 1.534248
C21 C28 1.399499
C23 C29 1.389128
C23 P87 1.817872
C24 C30 1.387707
C24 O59 1.363185
C25 O54 1.359145
C27 O60 1.378287
C28 O61 1.378057
C29 C33 1.395234
C29 H34 1.076010
C30 C33 1.370739
C30 O58 1.359854
C31 P87 1.811359
C31 C35 1.391693
C31 C36 1.385251
C32 C37 1.389980
C32 P87 1.800752
C32 C38 1.385453
C33 H39 1.079323
C35 C40 1.389262
C35 H41 1.075561
C36 C42 1.387679
C36 H43 1.080413
C37 H45 1.082160
C37 C44 1.385530
C38 H47 1.082453
C38 C46 1.389119
C40 C79 1.530164
C40 C48 1.408799
C42 C48 1.401337
C42 C80 1.496029
C44 C73 1.494101
C44 C49 1.400643
C46 C49 1.397187
C46 C74 1.494265
C48 O63 1.375215
C49 O62 1.376276
C50 H51 1.085355
C50 O53 1.436773
C50 O54 1.439132
C50 H52 1.089765
H55 C56 1.084301
C56 H57 1.089558
C56 O59 1.434470
C56 O58 1.442403
O60 C68 1.432341
O61 C64 1.431302
O62 C75 1.434721
O63 C81 1.434392
C64 H89 1.090562
C64 H88 1.085571
C64 H90 1.089684
C65 C107 1.536190
C65 C106 1.529656
C65 C108 1.534928
C66 H111 1.086697
C66 H109 1.088189
C66 H110 1.089457
C67 C166 1.534811
C67 C167 1.541749
C67 C165 1.530101
C68 H69 1.085747
C68 H71 1.087086
C68 H70 1.088429
C72 C105 1.534417
C72 C103 1.531739
C72 C104 1.531712
C73 H99 1.086501
C73 H97 1.089607
C73 H98 1.088719
C74 H102 1.086913
C74 H101 1.086954
C74 H100 1.090359
C75 H76 1.090138
C75 H78 1.089017
C75 H77 1.085256
C79 C94 1.536104
C79 C95 1.532463
C79 C96 1.528890
C80 H91 1.086895
C80 H93 1.090291
C80 H92 1.087197
C81 H82 1.085553
C81 H84 1.089552
C81 H83 1.087074
Au85 Au86 2.973444
Au85 C112 2.083312
Au86 O130 2.203509
Au86 P87 2.247784
C94 H185 1.083918
C94 H183 1.089735
C94 H184 1.089800
C95 H177 1.089817
C95 H178 1.083930
C95 H179 1.088920
C96 H182 1.088736
C96 H180 1.088297
C96 H181 1.085123
C103 H170 1.088504
C103 H168 1.090215
C103 H169 1.084076
C104 H173 1.089552
C104 H171 1.088425
C104 H172 1.086436
C105 H175 1.089384
C105 H174 1.089654
C105 H176 1.082570
C106 H162 1.090162
C106 H163 1.084031
C106 H164 1.086506
C107 H156 1.089062
C107 H157 1.089271
C107 H158 1.082764
C108 H160 1.085989
C108 H159 1.090043
C108 H161 1.089438
C112 C113 1.392802
C112 C114 1.394533
C113 N117 1.338991
C113 H118 1.085511
C114 H116 1.080172
C114 H115 1.084274
N117 C120 1.465865
N117 S119 1.762729
S119 O122 1.469100
S119 O121 1.469549
S119 C123 1.787512
C120 H128 1.086014
C120 H129 1.083258
C120 H127 1.083918
C123 H125 1.083968
C123 H126 1.084144
C123 H124 1.084783
O130 C131 1.248862
C131 C133 1.445970
C131 O132 1.319736
O132 C142 1.450116
C133 C135 1.516158
C133 C134 1.717980
C133 C136 1.506914
C134 C136 1.471893
C134 C141 1.435741
C134 C135 1.468651
C135 H137 1.087141
C135 H138 1.080050
C136 H139 1.080221
C136 H140 1.089711
C141 C146 1.401673
C141 C150 1.403906
C142 H144 1.086334
C142 H145 1.084714
C142 H143 1.081986
C146 H151 1.078597
C146 C147 1.380754
C147 C148 1.389032
C147 H152 1.080023
C148 C149 1.390931
C148 H153 1.081345
C149 C150 1.380916
C149 H154 1.080977
C150 H155 1.079532
C165 H187 1.086274
C165 H186 1.089376
C165 H188 1.082378
C166 H191 1.088411
C166 H190 1.088148
C166 H189 1.089816
C167 H194 1.088721
C167 H192 1.088888
C167 H193 1.085987

Solvation input

CPCM Dielectric -0.20699691912026Eh

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 -5375.58207813702757 Eh
Nuclear Repulsion 24821.37876439260071 Eh
Electronic Energy -30196.75384561050669 Eh
One Electron Energy -56855.50898897851584 Eh
Two Electron Energy 26658.75514336800916 Eh
Potential Energy -10554.12666906667437 Eh
Kinetic Energy 5178.54459092964771 Eh
Virial Ratio 2.03804881540510

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 164.084037975 -166.950263672 -2.866225697
y 95.836154341 -100.647837753 -4.811683412
z -64.745167815 65.915558855 1.170391039
μ [Debye] 14.543297066

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.58207814 Eh
Dispersion correction -0.74999396 Eh
Final Single Point Energy -5376.92455921 Eh
CPCM Dielectric -0.20699692 Eh
Nuclear Repulsion 24821.37876439 Eh
Zero point vibrational energy 1.58861513 Eh
Total enthalpy -5375.22895037 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18961689 Eh
Rotational entropy 0.02013247 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.23266661 Eh
Final Gibbs free energy -5375.46161698 Eh

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