GENERAL INFO

Title: TS2ent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486787
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 1.812888
P1 C3 1.825119
P1 C2 1.824071
P1 Au85 2.320011
C2 C5 1.414913
C2 C6 1.387283
C3 C8 1.380120
C3 C7 1.390052
C4 C9 1.389096
C4 C10 1.379586
C5 C11 1.473391
C5 C12 1.372975
C6 H14 1.076315
C6 C13 1.396981
C7 C15 1.389330
C7 H16 1.076824
C8 H18 1.076846
C8 C17 1.392057
C9 C19 1.379593
C9 H20 1.081521
C10 C21 1.400327
C10 H22 1.078954
C11 C23 1.415563
C11 C24 1.373055
C12 O53 1.358806
C12 C25 1.386982
C13 H26 1.079541
C13 C25 1.369650
C15 C72 1.533076
C15 C27 1.414689
C17 C27 1.404086
C17 C67 1.537665
C19 C66 1.495221
C19 C28 1.407196
C21 C65 1.533026
C21 C28 1.399982
C23 C29 1.387895
C23 P87 1.815290
C24 C30 1.387700
C24 O59 1.359129
C25 O54 1.360012
C27 O60 1.377166
C28 O61 1.376581
C29 C33 1.396054
C29 H34 1.076627
C30 C33 1.370435
C30 O58 1.358198
C31 C36 1.384821
C31 P87 1.811502
C31 C35 1.391190
C32 C37 1.389822
C32 P87 1.803591
C32 C38 1.385232
C33 H39 1.079429
C35 H41 1.077226
C35 C40 1.389658
C36 H43 1.080108
C36 C42 1.387769
C37 H45 1.082044
C37 C44 1.385482
C38 C46 1.389265
C38 H47 1.082635
C40 C79 1.529207
C40 C48 1.408845
C42 C80 1.496091
C42 C48 1.400283
C44 C73 1.493649
C44 C49 1.400015
C46 C49 1.397329
C46 C74 1.494248
C48 O63 1.375380
C49 O62 1.376725
C50 H52 1.089991
C50 O53 1.436667
C50 O54 1.438775
C50 H51 1.085251
H55 C56 1.085704
C56 H57 1.088850
C56 O59 1.435794
C56 O58 1.441133
O60 C68 1.432442
O61 C64 1.431718
O62 C75 1.434286
O63 C81 1.434357
C64 H88 1.085529
C64 H89 1.090424
C64 H90 1.089422
C65 C108 1.535256
C65 C106 1.529447
C65 C107 1.536548
C66 H109 1.087297
C66 H110 1.090175
C66 H111 1.086806
C67 C165 1.529726
C67 C167 1.541001
C67 C166 1.534426
C68 H71 1.087468
C68 H70 1.088821
C68 H69 1.085632
C72 C104 1.526954
C72 C103 1.534693
C72 C105 1.533999
C73 H98 1.088605
C73 H97 1.089807
C73 H99 1.086530
C74 H101 1.087070
C74 H102 1.086942
C74 H100 1.090511
C75 H77 1.085296
C75 H76 1.090311
C75 H78 1.088955
C79 C96 1.526688
C79 C94 1.535765
C79 C95 1.532857
C80 H91 1.086957
C80 H93 1.090246
C80 H92 1.087209
C81 H82 1.085684
C81 H84 1.089289
C81 H83 1.087318
Au85 C112 2.118331
Au85 Au86 2.982940
Au86 O130 2.188690
Au86 P87 2.243275
C94 H185 1.083750
C94 H183 1.089793
C94 H184 1.089818
C95 H178 1.084207
C95 H177 1.089926
C95 H179 1.088965
C96 H180 1.088224
C96 H181 1.085154
C96 H182 1.089019
C103 H170 1.087901
C103 H168 1.090035
C103 H169 1.085271
C104 H173 1.089246
C104 H172 1.085004
C104 H171 1.088126
C105 H175 1.089480
C105 H176 1.082399
C105 H174 1.089639
C106 H163 1.084076
C106 H162 1.090336
C106 H164 1.086418
C107 H158 1.084414
C107 H156 1.089144
C107 H157 1.088424
C108 H161 1.089238
C108 H159 1.089773
C108 H160 1.086565
C112 C114 1.513748
C112 C113 1.372202
C113 H118 1.085570
C113 N117 1.357836
C114 C133 1.546907
C114 H116 1.087595
C114 H115 1.090621
N117 C120 1.467487
N117 S119 1.738635
S119 O121 1.471667
S119 C123 1.788413
S119 O122 1.471013
C120 H129 1.083361
C120 H128 1.087504
C120 H127 1.083015
C123 H124 1.082449
C123 H125 1.085380
C123 H126 1.083710
O130 C131 1.241553
C131 C133 1.491292
C131 O132 1.312146
O132 C142 1.453384
C133 C135 1.554769
C133 C136 1.551988
C134 C141 1.415597
C134 C136 1.395532
C134 C135 1.489634
C135 H137 1.094616
C135 H138 1.086238
C136 H140 1.290279
C136 H139 1.081817
C141 C150 1.405110
C141 C146 1.407338
C142 H145 1.084137
C142 H144 1.084845
C142 H143 1.081768
C146 H151 1.081082
C146 C147 1.378077
C147 C148 1.392986
C147 H152 1.080107
C148 C149 1.391120
C148 H153 1.081365
C149 H154 1.080847
C149 C150 1.380814
C150 H155 1.081081
C165 H187 1.086170
C165 H186 1.089518
C165 H188 1.083134
C166 H191 1.088235
C166 H190 1.088627
C166 H189 1.089720
C167 H192 1.089029
C167 H194 1.089007
C167 H193 1.085772

Solvation input

CPCM Dielectric -0.20438628524104Eh

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 -5375.60069278455194 Eh
Nuclear Repulsion 24795.75972082603403 Eh
Electronic Energy -30171.15602732534535 Eh
One Electron Energy -56805.13934712487389 Eh
Two Electron Energy 26633.98331979952854 Eh
Potential Energy -10554.15158344796146 Eh
Kinetic Energy 5178.55089066341043 Eh
Virial Ratio 2.03805114718027

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 252.660842138 -254.746523318 -2.085681180
y 173.659980790 -178.195431692 -4.535450902
z 36.647027963 -36.432985832 0.214042131
μ [Debye] 12.700394521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.60069278 Eh
Dispersion correction -0.75059207 Eh
Final Single Point Energy -5376.94283975 Eh
CPCM Dielectric -0.20438629 Eh
Nuclear Repulsion 24795.75972083 Eh
Zero point vibrational energy 1.58679619 Eh
Total enthalpy -5375.25019846 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18509019 Eh
Rotational entropy 0.02014078 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.22814822 Eh
Final Gibbs free energy -5375.47834668 Eh

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