GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486784
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 1.807741
P1 C2 1.835705
P1 C3 1.831787
P1 Au85 2.328143
C2 C5 1.419346
C2 C6 1.388298
C3 C8 1.383731
C3 C7 1.393775
C4 C9 1.385304
C4 C10 1.388858
C5 C11 1.476591
C5 C12 1.375872
C6 C13 1.396232
C6 H14 1.076779
C7 C15 1.388724
C7 H16 1.077213
C8 C17 1.389409
C8 H18 1.078550
C9 C19 1.383713
C9 H20 1.081911
C10 H22 1.078028
C10 C21 1.393826
C11 C24 1.372770
C11 C23 1.415869
C12 C25 1.386004
C12 O53 1.359771
C13 C25 1.369290
C13 H26 1.079563
C15 C27 1.409820
C15 C72 1.528480
C17 C67 1.496404
C17 C27 1.399140
C19 C66 1.496032
C19 C28 1.400706
C21 C65 1.530780
C21 C28 1.408832
C23 C29 1.387949
C23 P87 1.809705
C24 O59 1.359095
C24 C30 1.386934
C25 O54 1.361343
C27 O60 1.373208
C28 O61 1.376381
C29 H34 1.078100
C29 C33 1.394981
C30 O58 1.358038
C30 C33 1.370387
C31 C36 1.387476
C31 P87 1.812254
C31 C35 1.383400
C32 C37 1.389141
C32 C38 1.385086
C32 P87 1.807804
C33 H39 1.079041
C35 H41 1.079678
C35 C40 1.395662
C36 C42 1.384858
C36 H43 1.073931
C37 H45 1.081730
C37 C44 1.385294
C38 C46 1.389169
C38 H47 1.082280
C40 C48 1.407390
C40 C79 1.538032
C42 C48 1.411213
C42 C80 1.532705
C44 C73 1.493813
C44 C49 1.399975
C46 C49 1.396788
C46 C74 1.494526
C48 O63 1.375943
C49 O62 1.377226
C50 O53 1.436060
C50 H52 1.089903
C50 H51 1.085981
C50 O54 1.439234
H55 C56 1.089110
C56 O58 1.438620
C56 H57 1.085715
C56 O59 1.436283
O60 C68 1.434952
O61 C64 1.434266
O62 C75 1.434191
O63 C81 1.432777
C64 H88 1.085655
C64 H89 1.089349
C64 H90 1.087155
C65 C108 1.534126
C65 C106 1.534969
C65 C107 1.526525
C66 H109 1.086516
C66 H110 1.090369
C66 H111 1.087620
C67 H165 1.087861
C67 H166 1.089713
C67 H167 1.086962
C68 H69 1.086586
C68 H71 1.086890
C68 H70 1.088526
C72 C105 1.526852
C72 C103 1.534887
C72 C104 1.534373
C73 H99 1.086548
C73 H98 1.088944
C73 H97 1.089599
C74 H100 1.090784
C74 H102 1.087136
C74 H101 1.086898
C75 H77 1.085352
C75 H76 1.090370
C75 H78 1.089118
C79 C95 1.531010
C79 C96 1.537194
C79 C94 1.533991
C80 C92 1.530523
C80 C91 1.533360
C80 C93 1.535421
C81 H83 1.087749
C81 H84 1.088955
C81 H82 1.085560
Au85 C112 2.069183
Au85 Au86 2.932932
Au86 O130 2.159330
Au86 P87 2.229216
C91 H191 1.089422
C91 H189 1.089647
C91 H190 1.082687
C92 H193 1.089280
C92 H192 1.088235
C92 H194 1.087635
C93 H188 1.085636
C93 H186 1.089934
C93 H187 1.089931
C94 H179 1.088624
C94 H178 1.086415
C94 H177 1.089825
C95 H185 1.087141
C95 H183 1.089868
C95 H184 1.082890
C96 H180 1.088246
C96 H182 1.082598
C96 H181 1.088891
C103 H173 1.082568
C103 H171 1.089696
C103 H172 1.089636
C104 H168 1.090085
C104 H169 1.084876
C104 H170 1.089946
C105 H176 1.089158
C105 H175 1.087518
C105 H174 1.088233
C106 H148 1.087552
C106 H146 1.089924
C106 H147 1.083346
C107 H152 1.088505
C107 H153 1.088074
C107 H154 1.084387
C108 H150 1.089636
C108 H149 1.090040
C108 H151 1.084242
C112 C113 1.386870
C112 C114 1.402531
C113 N117 1.344277
C113 H118 1.085949
C114 H115 1.085423
C114 H116 1.078538
N117 C120 1.466760
N117 S119 1.766860
S119 C123 1.790282
S119 O121 1.469976
S119 O122 1.468387
C120 H128 1.086386
C120 H127 1.083284
C120 H129 1.083352
C123 H124 1.085490
C123 H125 1.085046
C123 H126 1.084314
O130 C131 1.243186
C131 C133 1.459608
C131 O132 1.319175
O132 C142 1.450094
C133 C136 1.512810
C133 C135 1.526891
C133 C134 1.720878
C134 C136 1.460936
C134 C135 1.473868
C134 C141 1.437748
C135 H137 1.084852
C135 H138 1.079196
C136 H139 1.080550
C136 H140 1.086057
C141 C155 1.405064
C141 C159 1.402913
C142 H143 1.081844
C142 H145 1.085305
C142 H144 1.082970
C155 H160 1.079029
C155 C156 1.380979
C156 H161 1.080221
C156 C157 1.389525
C157 C158 1.391068
C157 H162 1.081373
C158 C159 1.381431
C158 H163 1.080908
C159 H164 1.079780

Solvation input

CPCM Dielectric -0.20133015036382Eh

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 -5375.58912411346682 Eh
Nuclear Repulsion 24877.79251129848490 Eh
Electronic Energy -30253.18030526158691 Eh
One Electron Energy -56971.43743020728289 Eh
Two Electron Energy 26718.25712494569598 Eh
Potential Energy -10554.08560162383401 Eh
Kinetic Energy 5178.49647751036719 Eh
Virial Ratio 2.03805982054039

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -89.456885862 89.243007719 -0.213878143
y 329.426677221 -334.342295478 -4.915618256
z 59.448174360 -60.218788372 -0.770614012
μ [Debye] 12.658790152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.58912411 Eh
Dispersion correction -0.74845378 Eh
Final Single Point Energy -5376.93032279 Eh
CPCM Dielectric -0.20133015 Eh
Nuclear Repulsion 24877.7925113 Eh
Zero point vibrational energy 1.58915154 Eh
Total enthalpy -5375.23452634 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18779136 Eh
Rotational entropy 0.0201197 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.23082832 Eh
Final Gibbs free energy -5375.46535466 Eh

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