GENERAL INFO

Title: Int1ent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486781
Program: Orca 6.0.1 - 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 C3 1.820866
P1 C4 1.824414
P1 C2 1.819896
P1 Au85 2.329272
C2 C5 1.411261
C2 C6 1.390652
C3 C8 1.379250
C3 C7 1.385042
C4 C9 1.389674
C4 C10 1.382284
C5 C11 1.474469
C5 C12 1.375671
C6 H14 1.076560
C6 C13 1.394335
C7 C15 1.385762
C7 H16 1.074160
C8 H18 1.078175
C8 C17 1.392521
C9 C19 1.380073
C9 H20 1.079669
C10 H22 1.078039
C10 C21 1.402811
C11 C23 1.416310
C11 C24 1.371622
C12 C25 1.385089
C12 O53 1.360068
C13 C25 1.369854
C13 H26 1.079371
C15 C72 1.535170
C15 C27 1.414770
C17 C67 1.539678
C17 C27 1.407857
C19 C28 1.406047
C19 C66 1.495716
C21 C65 1.534478
C21 C28 1.399446
C23 C29 1.388627
C23 P87 1.818121
C24 C30 1.388344
C24 O59 1.363012
C25 O54 1.358582
C27 O60 1.378420
C28 O61 1.378197
C29 H34 1.075748
C29 C33 1.395309
C30 O58 1.359936
C30 C33 1.370535
C31 C36 1.385781
C31 C35 1.391700
C31 P87 1.813319
C32 P87 1.801964
C32 C37 1.389875
C32 C38 1.385332
C33 H39 1.079333
C35 C40 1.389775
C35 H41 1.074239
C36 C42 1.387367
C36 H43 1.080357
C37 H45 1.082187
C37 C44 1.385618
C38 H47 1.082338
C38 C46 1.389080
C40 C79 1.530172
C40 C48 1.408424
C42 C48 1.401311
C42 C80 1.496039
C44 C73 1.494177
C44 C49 1.400732
C46 C49 1.397003
C46 C74 1.494094
C48 O63 1.375114
C49 O62 1.376218
C50 H52 1.089712
C50 O54 1.439122
C50 O53 1.436753
C50 H51 1.085317
H55 C56 1.084214
C56 H57 1.090032
C56 O58 1.442158
C56 O59 1.434345
O60 C68 1.432500
O61 C64 1.431631
O62 C75 1.434756
O63 C81 1.434641
C64 H89 1.090179
C64 H88 1.085578
C64 H90 1.089771
C65 C107 1.535978
C65 C106 1.529260
C65 C108 1.534950
C66 H109 1.088212
C66 H110 1.089512
C66 H111 1.086713
C67 C167 1.541256
C67 C165 1.529955
C67 C166 1.535055
C68 H71 1.087397
C68 H69 1.085691
C68 H70 1.088572
C72 C104 1.531595
C72 C103 1.531900
C72 C105 1.534281
C73 H99 1.086489
C73 H98 1.088713
C73 H97 1.089609
C74 H100 1.090404
C74 H101 1.086945
C74 H102 1.086963
C75 H76 1.090207
C75 H78 1.088979
C75 H77 1.085252
C79 C94 1.536329
C79 C95 1.532711
C79 C96 1.529768
C80 H91 1.086854
C80 H93 1.090302
C80 H92 1.087128
C81 H84 1.089372
C81 H82 1.085492
C81 H83 1.087081
Au85 Au86 3.002236
Au85 C112 2.085751
Au86 O130 2.183144
Au86 P87 2.247191
C94 H185 1.084212
C94 H183 1.089724
C94 H184 1.089795
C95 H179 1.088764
C95 H178 1.083599
C95 H177 1.089733
C96 H181 1.086213
C96 H180 1.088223
C96 H182 1.088666
C103 H169 1.084194
C103 H170 1.088659
C103 H168 1.090253
C104 H173 1.089623
C104 H171 1.088443
C104 H172 1.086558
C105 H174 1.089671
C105 H175 1.089414
C105 H176 1.082539
C106 H162 1.090133
C106 H163 1.083928
C106 H164 1.086484
C107 H156 1.088992
C107 H157 1.089123
C107 H158 1.082423
C108 H160 1.086302
C108 H159 1.089925
C108 H161 1.089100
C112 C113 1.424829
C112 C114 1.358583
C113 H118 1.086241
C113 N117 1.309562
C114 H115 1.085241
C114 H116 1.079500
N117 C120 1.465306
N117 S119 1.817896
S119 O122 1.465505
S119 O121 1.465703
S119 C123 1.786473
C120 H127 1.084427
C120 H129 1.083138
C120 H128 1.084832
C123 H125 1.084086
C123 H126 1.084387
C123 H124 1.085102
O130 C131 1.253648
C131 O132 1.325313
C131 C133 1.425799
O132 C142 1.446760
C133 C134 1.550625
C133 C136 1.485501
C133 C135 1.490799
C134 C136 1.483327
C134 C141 1.453944
C134 C135 1.479424
C135 H137 1.086441
C135 H138 1.080094
C136 H140 1.085942
C136 H139 1.080204
C141 C150 1.398696
C141 C146 1.395897
C142 H144 1.087674
C142 H145 1.084798
C142 H143 1.082224
C146 C147 1.384230
C146 H151 1.078637
C147 H152 1.080998
C147 C148 1.387443
C148 H153 1.081537
C148 C149 1.390259
C149 H154 1.081520
C149 C150 1.384112
C150 H155 1.080337
C165 H187 1.086088
C165 H186 1.089534
C165 H188 1.082670
C166 H189 1.089760
C166 H191 1.088436
C166 H190 1.088567
C167 H194 1.088367
C167 H192 1.088979
C167 H193 1.085800

Solvation input

CPCM Dielectric -0.21296525668083Eh

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 -5375.59196313526627 Eh
Nuclear Repulsion 24744.78782491712263 Eh
Electronic Energy -30120.16682279570887 Eh
One Electron Energy -56701.68201983287145 Eh
Two Electron Energy 26581.51519703716258 Eh
Potential Energy -10554.12105190691000 Eh
Kinetic Energy 5178.52908877164282 Eh
Virial Ratio 2.03805383169343

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 175.032099389 -178.485646932 -3.453547542
y 96.911824475 -99.329990572 -2.418166097
z -77.278840656 80.234000606 2.955159950
μ [Debye] 13.086554624

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.59196314 Eh
Dispersion correction -0.74525801 Eh
Final Single Point Energy -5376.93074709 Eh
CPCM Dielectric -0.21296526 Eh
Nuclear Repulsion 24744.78782492 Eh
Zero point vibrational energy 1.58911221 Eh
Total enthalpy -5375.23487287 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18755643 Eh
Rotational entropy 0.02014551 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.23061919 Eh
Final Gibbs free energy -5375.46549206 Eh

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