GENERAL INFO

Title: Cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486778
Program: Orca 6.0.1 - RELEASE
Author: Kiriakidi, Sofia
Formula: C50H52Au2O8P2
Calculation type: Geometry optimization Minimum
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 Au85 2.246571
P1 C2 1.805809
P1 C3 1.801715
P1 C4 1.792978
C2 C6 1.390082
C2 C5 1.421375
C3 C7 1.392268
C3 C8 1.388299
C4 C9 1.390749
C4 C10 1.386944
C5 C12 1.371562
C5 C11 1.475647
C6 H14 1.078046
C6 C13 1.394191
C7 H16 1.082350
C7 C15 1.384101
C8 H18 1.079744
C8 C17 1.390171
C9 H20 1.081365
C9 C19 1.385642
C10 H22 1.082348
C10 C21 1.387725
C11 C23 1.421577
C11 C24 1.371796
C12 C25 1.392191
C12 O53 1.354786
C13 H26 1.079100
C13 C25 1.370565
C15 C27 1.401288
C15 C72 1.493588
C17 C67 1.494355
C17 C27 1.397470
C19 C66 1.493238
C19 C28 1.399326
C21 C28 1.399197
C21 C65 1.493847
C23 C29 1.390039
C23 P87 1.806586
C24 C30 1.392109
C24 O59 1.354642
C25 O54 1.353535
C27 O60 1.373128
C28 O61 1.374202
C29 H34 1.077958
C29 C33 1.394229
C30 O58 1.353894
C30 C33 1.370543
C31 C35 1.392349
C31 P87 1.801269
C31 C36 1.388346
C32 C37 1.391144
C32 P87 1.793250
C32 C38 1.386694
C33 H39 1.079116
C35 C40 1.384132
C35 H41 1.081593
C36 H43 1.079547
C36 C42 1.390241
C37 H45 1.081484
C37 C44 1.385468
C38 H47 1.082463
C38 C46 1.388008
C40 C48 1.401372
C40 C79 1.493462
C42 C80 1.494591
C42 C48 1.397199
C44 C73 1.493285
C44 C49 1.399428
C46 C49 1.399000
C46 C74 1.493746
C48 O63 1.373311
C49 O62 1.374039
C50 H51 1.084587
C50 H52 1.089221
C50 O54 1.439803
C50 O53 1.437079
H55 C56 1.089223
C56 H57 1.084559
C56 O59 1.437244
C56 O58 1.439734
O60 C68 1.435809
O61 C64 1.435521
O62 C75 1.435661
O63 C81 1.436084
C64 H88 1.085106
C64 H89 1.088866
C64 H90 1.089969
C65 H109 1.087200
C65 H110 1.086697
C65 H111 1.090200
C66 H112 1.089654
C66 H113 1.088458
C66 H114 1.086336
C67 H106 1.086769
C67 H107 1.086886
C67 H108 1.090427
C68 H70 1.088607
C68 H71 1.090013
C68 H69 1.085070
C72 H104 1.086429
C72 H105 1.089389
C72 H103 1.088561
C73 H99 1.086317
C73 H97 1.089604
C73 H98 1.088567
C74 H101 1.086721
C74 H102 1.090242
C74 H100 1.087049
C75 H77 1.085068
C75 H76 1.089997
C75 H78 1.088747
C79 H96 1.089306
C79 H94 1.088617
C79 H95 1.086403
C80 H93 1.090468
C80 H92 1.086789
C80 H91 1.086896
C81 H83 1.088441
C81 H82 1.085031
C81 H84 1.089975
Au85 Au86 2.887341
Au86 P87 2.246691

Solvation input

CPCM Dielectric -0.21094521807959Eh

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

Total SCF energy

Value Units
Total Energy -3490.86022233348922 Eh
Nuclear Repulsion 11431.65394789842867 Eh
Electronic Energy -14922.30322501383853 Eh
One Electron Energy -27576.87085087498417 Eh
Two Electron Energy 12654.56762586114564 Eh
Potential Energy -6791.78786570226112 Eh
Kinetic Energy 3300.92764336877144 Eh
Virial Ratio 2.05753915247015

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment SCF

NUC ELEC TOTAL
x -4.333284440 4.404284423 0.070999983
y 459.056769756 -459.261703548 -0.204933792
z -141.588818522 141.608895021 0.020076499
μ [Debye] 0.553633260

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3490.86022233 Eh
Dispersion correction -0.43972947 Eh
Final Single Point Energy -3491.71182951 Eh
CPCM Dielectric -0.21094522 Eh
Nuclear Repulsion 11431.6539479 Eh
Zero point vibrational energy 0.90013795 Eh
Total enthalpy -3490.74405275 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.11883214 Eh
Rotational entropy 0.01931028 Eh
Translational entropy 0.02243337 Eh
Final entropy 0.16057579 Eh
Final Gibbs free energy -3490.90462854 Eh

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