GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486788
Program: Orca 6.1.1 - RELEASE
Author: Kiriakidi, Sofia
Formula: C79H97Au2NO12P2S
Calculation type: Geometry optimization TS
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 1.810528
P1 C2 1.835293
P1 C3 1.841455
P1 Au85 2.319066
C2 C6 1.390362
C2 C5 1.422504
C3 C7 1.397116
C3 C8 1.386790
C4 C9 1.388502
C4 C10 1.387962
C5 C12 1.377558
C5 C11 1.481944
C6 C13 1.397720
C6 H14 1.077512
C7 H16 1.076010
C7 C15 1.390828
C8 C17 1.390727
C8 H18 1.078493
C9 H20 1.081790
C9 C19 1.385091
C10 C21 1.395376
C10 H22 1.078508
C11 C24 1.378423
C11 C23 1.419458
C12 C25 1.388741
C12 O53 1.364765
C13 C25 1.371737
C13 H26 1.079734
C15 C27 1.410921
C15 C72 1.531026
C17 C67 1.497323
C17 C27 1.400210
C19 C66 1.496390
C19 C28 1.404378
C21 C28 1.409714
C21 C65 1.530858
C23 P87 1.813741
C23 C29 1.394962
C24 O59 1.364153
C24 C30 1.389101
C25 O54 1.363250
C27 O60 1.375337
C28 O61 1.373487
C29 C33 1.393245
C29 H34 1.077311
C30 C33 1.372604
C30 O58 1.360595
C31 C35 1.384261
C31 P87 1.819582
C31 C36 1.390095
C32 C37 1.391770
C32 P87 1.827073
C32 C38 1.389650
C33 H39 1.079135
C35 H41 1.078091
C35 C40 1.398726
C36 H43 1.079783
C36 C42 1.387954
C37 C44 1.389066
C37 H45 1.081082
C38 C46 1.390534
C38 H47 1.081950
C40 C79 1.539528
C40 C48 1.408790
C42 C80 1.539706
C42 C48 1.414546
C44 C49 1.401345
C44 C73 1.495696
C46 C74 1.495470
C46 C49 1.398257
C48 O63 1.372555
C49 O62 1.377587
C50 O53 1.439825
C50 H52 1.085550
C50 H51 1.089031
C50 O54 1.441424
H55 C56 1.090671
C56 O59 1.439380
C56 H57 1.082671
C56 O58 1.440712
O60 C68 1.435257
O61 C64 1.436284
O62 C75 1.435204
O63 C81 1.429437
C64 H88 1.086530
C64 H90 1.086791
C64 H89 1.088509
C65 C106 1.535321
C65 C107 1.524765
C65 C108 1.534626
C66 H110 1.089665
C66 H109 1.087644
C66 H111 1.086706
C67 H165 1.087182
C67 H166 1.090241
C67 H167 1.087305
C68 H70 1.089244
C68 H71 1.086873
C68 H69 1.085741
C72 C104 1.536329
C72 C105 1.527139
C72 C103 1.533630
C73 H98 1.090648
C73 H97 1.087164
C73 H99 1.086896
C74 H101 1.090159
C74 H100 1.088064
C74 H102 1.086497
C75 H76 1.088997
C75 H77 1.085340
C75 H78 1.090333
C79 C94 1.535708
C79 C95 1.531007
C79 C96 1.534536
C80 C93 1.530559
C80 C92 1.538485
C80 C91 1.535725
C81 H82 1.085599
C81 H84 1.089600
C81 H83 1.089928
Au85 C112 2.072695
Au86 O130 2.199048
Au86 P87 2.236137
C91 H189 1.089894
C91 H191 1.088617
C91 H190 1.088581
C92 H194 1.089108
C92 H193 1.086751
C92 H192 1.088840
C93 H187 1.087577
C93 H186 1.089828
C93 H188 1.083185
C94 H177 1.089598
C94 H178 1.086893
C94 H179 1.089077
C95 H184 1.083491
C95 H183 1.090162
C95 H185 1.085832
C96 H180 1.088719
C96 H182 1.083973
C96 H181 1.086269
C103 H173 1.083053
C103 H172 1.089714
C103 H171 1.089734
C104 H169 1.084612
C104 H170 1.089718
C104 H168 1.090039
C105 H174 1.088343
C105 H176 1.089207
C105 H175 1.086540
C106 H146 1.090023
C106 H147 1.084526
C106 H148 1.088660
C107 H152 1.088219
C107 H153 1.085955
C107 H154 1.088919
C108 H150 1.089750
C108 H149 1.089859
C108 H151 1.082804
C112 C113 1.374217
C112 C114 1.508819
C113 N117 1.356617
C113 H118 1.085352
C114 C133 1.539027
C114 H116 1.085446
C114 H115 1.090990
N117 C120 1.469424
N117 S119 1.756303
S119 O122 1.467207
S119 O121 1.472155
S119 C123 1.791324
C120 H128 1.087739
C120 H127 1.082042
C120 H129 1.083419
C123 H124 1.085495
C123 H125 1.084371
C123 H126 1.084067
O130 C131 1.245005
C131 O132 1.307495
C131 C133 1.483564
O132 C142 1.456161
C133 C135 1.546716
C133 C136 1.558415
C134 C135 1.501550
C134 C136 1.491281
C134 C141 1.412995
C135 H137 1.084566
C135 H138 1.091845
C136 H140 1.079732
C136 H139 1.090588
C141 C155 1.406640
C141 C159 1.406905
C142 H143 1.081555
C142 H145 1.084792
C142 H144 1.084825
C155 H160 1.079877
C155 C156 1.378920
C156 H161 1.079815
C156 C157 1.392193
C157 C158 1.392028
C157 H162 1.081477
C158 H163 1.080902
C158 C159 1.380332
C159 H164 1.080970

Solvation input

CPCM Dielectric -0.20986032833719Eh

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 -5375.59527022178372 Eh
Nuclear Repulsion 24881.47486850272981 Eh
Electronic Energy -30256.86027839617600 Eh
One Electron Energy -56977.88307785334473 Eh
Two Electron Energy 26721.02279945716873 Eh
Potential Energy -10554.14504204811055 Eh
Kinetic Energy 5178.54977182632683 Eh
Virial Ratio 2.03805032433356

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x 93.454581082 -94.725011749 -1.270430668
y 241.000227307 -245.201664795 -4.201437488
z 302.055490517 -304.743597218 -2.688106702
μ [Debye] 13.082728057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5375.59527022 Eh
Dispersion correction -0.7518687 Eh
Final Single Point Energy -5376.94006524 Eh
CPCM Dielectric -0.20986033 Eh
Nuclear Repulsion 24881.4748685 Eh
Zero point vibrational energy 1.59139366 Eh
Total enthalpy -5375.24380815 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.18454148 Eh
Rotational entropy 0.02013487 Eh
Translational entropy 0.02291725 Eh
Final entropy 0.2275936 Eh
Final Gibbs free energy -5375.46625549 Eh

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