GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486779
Program: Orca 6.0.1 - RELEASE
Author: Kiriakidi, Sofia
Formula: C67H85Au2NO10P2S
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 C4 1.803430
P1 Au85 2.332330
P1 C3 1.811157
P1 C2 1.818791
C2 C5 1.414242
C2 C6 1.387801
C3 C8 1.382091
C3 C7 1.384150
C4 C9 1.388302
C4 C10 1.381204
C5 C11 1.472028
C5 C12 1.372492
C6 H14 1.078285
C6 C13 1.395581
C7 H16 1.077982
C7 C15 1.384580
C8 C17 1.391716
C8 H18 1.075196
C9 C19 1.381607
C9 H20 1.081642
C10 H22 1.079901
C10 C21 1.394998
C11 C23 1.420097
C11 C24 1.372526
C12 C25 1.388923
C12 O53 1.359450
C13 C25 1.370313
C13 H26 1.079314
C15 C27 1.412452
C15 C72 1.535722
C17 C67 1.535337
C17 C27 1.409237
C19 C28 1.408089
C19 C66 1.494970
C21 C65 1.533312
C21 C28 1.401680
C23 C29 1.390197
C23 P87 1.805274
C24 O59 1.357219
C24 C30 1.389437
C25 O54 1.359605
C27 O60 1.378876
C28 O61 1.376115
C29 C33 1.393193
C29 H34 1.077606
C30 C33 1.372011
C30 O58 1.354728
C31 C35 1.389558
C31 P87 1.806487
C31 C36 1.386843
C32 C37 1.388941
C32 C38 1.389114
C32 P87 1.798353
C33 H39 1.079188
C35 C40 1.389923
C35 H41 1.078110
C36 H43 1.078478
C36 C42 1.385216
C37 H45 1.080547
C37 C44 1.387974
C38 C46 1.385444
C38 H47 1.082200
C40 C48 1.409445
C40 C79 1.528574
C42 C48 1.403749
C42 C80 1.495912
C44 C49 1.397658
C44 C73 1.494102
C46 C49 1.398967
C46 C74 1.493245
C48 O63 1.367265
C49 O62 1.375285
C50 O54 1.437423
C50 O53 1.438041
C50 H52 1.090410
C50 H51 1.083506
H55 C56 1.086139
C56 O59 1.435994
C56 H57 1.088355
C56 O58 1.441907
O60 C68 1.438326
O61 C64 1.432060
O62 C75 1.434930
O63 C81 1.436836
C64 H88 1.085443
C64 H90 1.089600
C64 H89 1.090249
C65 C111 1.534797
C65 C109 1.528922
C65 C110 1.537820
C66 H113 1.089618
C66 H112 1.087979
C66 H114 1.086599
C67 C107 1.531670
C67 C106 1.536508
C67 C108 1.531458
C68 H70 1.086467
C68 H69 1.085519
C68 H71 1.086716
C72 C103 1.531705
C72 C105 1.531860
C72 C104 1.536477
C73 H98 1.090611
C73 H97 1.086434
C73 H99 1.087170
C74 H100 1.088377
C74 H102 1.086436
C74 H101 1.089862
C75 H78 1.090253
C75 H77 1.085230
C75 H76 1.089145
C79 C96 1.526216
C79 C95 1.534211
C79 C94 1.534977
C80 H93 1.089118
C80 H91 1.087846
C80 H92 1.086480
C81 H83 1.086554
C81 H84 1.087773
C81 H82 1.086579
Au85 C115 2.087245
Au85 Au86 2.817271
Au86 P87 2.253599
C94 H158 1.089213
C94 H159 1.084625
C94 H157 1.089815
C95 H152 1.082798
C95 H151 1.089790
C95 H153 1.089592
C96 H154 1.088371
C96 H156 1.086069
C96 H155 1.089042
C103 H143 1.089123
C103 H142 1.089423
C103 H144 1.083311
C104 H145 1.089766
C104 H147 1.089500
C104 H146 1.085784
C105 H148 1.088004
C105 H149 1.089158
C105 H150 1.090243
C106 H133 1.089836
C106 H134 1.089515
C106 H135 1.085798
C107 H140 1.083154
C107 H139 1.089399
C107 H141 1.089200
C108 H138 1.088668
C108 H136 1.088132
C108 H137 1.089447
C109 H166 1.089796
C109 H167 1.083880
C109 H168 1.086954
C110 H161 1.087781
C110 H160 1.088939
C110 H162 1.086264
C111 H163 1.089829
C111 H165 1.089156
C111 H164 1.088368
C115 C116 1.404797
C115 C117 1.325297
C116 N120 1.315826
C116 H121 1.086123
C117 H119 1.079495
C117 H118 1.084139
N120 C123 1.463697
N120 S122 1.810373
S122 C126 1.786126
S122 O125 1.464571
S122 O124 1.466650
C123 H132 1.083491
C123 H131 1.085402
C123 H130 1.082857
C126 H129 1.084341
C126 H127 1.085662
C126 H128 1.082426

Solvation input

CPCM Dielectric -0.20672463496291Eh

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 -4760.87993746513166 Eh
Nuclear Repulsion 19418.12403977458598 Eh
Electronic Energy -24178.79725260475607 Eh
One Electron Energy -45239.89130285707506 Eh
Two Electron Energy 21061.09405025231899 Eh
Potential Energy -9330.18446480136845 Eh
Kinetic Energy 4569.30452733623770 Eh
Virial Ratio 2.04192660151732

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 60.700769111 -61.013293681 -0.312524570
y 352.589937742 -353.612541747 -1.022604005
z -92.026128504 94.671576120 2.645447616
μ [Debye] 7.252718350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4760.87993747 Eh
Dispersion correction -0.63306168 Eh
Final Single Point Energy -4762.27898726 Eh
CPCM Dielectric -0.20672463 Eh
Nuclear Repulsion 19418.12403977 Eh
Zero point vibrational energy 1.37785653 Eh
Total enthalpy -4760.80812436 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.16271848 Eh
Rotational entropy 0.01989148 Eh
Translational entropy 0.02275517 Eh
Final entropy 0.20536512 Eh
Final Gibbs free energy -4761.01348948 Eh

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