GENERAL INFO

Title: G22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484914
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C19H28AuNP
Calculation type: Geometry optimization Minimum
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H2 1.089205
C1 H3 1.099185
C1 C11 1.533689
C1 C4 1.500389
C4 Au14 2.041904
C4 C5 1.379001
C5 H6 1.081012
C5 C7 1.558682
C5 C10 1.706398
C7 H8 1.082383
C7 H9 1.084130
C7 C10 1.437496
C10 C28 1.473945
C10 C11 1.518156
C11 H13 1.093152
C11 H12 1.089656
Au14 P15 2.315454
P15 C17 1.810389
P15 C16 1.810566
P15 C18 1.810388
C16 H24 1.091601
C16 H23 1.092594
C16 H22 1.091571
C17 H25 1.091618
C17 H26 1.092497
C17 H27 1.091619
C18 H21 1.091617
C18 H19 1.091642
C18 H20 1.092502
C28 C29 1.399790
C28 C30 1.397547
C29 C31 1.379262
C29 H32 1.085277
C30 H34 1.084739
C30 C33 1.382272
C31 H36 1.082378
C31 C35 1.414470
C33 H37 1.082366
C33 C35 1.412083
C35 N38 1.355834
N38 C39 1.461184
N38 C40 1.461584
C39 C43 1.527854
C39 H41 1.092980
C39 H42 1.097352
C40 H45 1.097187
C40 C46 1.528081
C40 H44 1.092960
C43 H47 1.093634
C43 H48 1.090708
C43 C46 1.529763
C46 H50 1.090723
C46 H49 1.093600

Solvation input

CPCM Dielectric -0.06723264959968Eh

Parameters:
Epsilon 8.9300
Refrac 1.4242
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
Au 2.1700
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -1273.27037877124712 Eh
Nuclear Repulsion 1997.95178288578154 Eh
Electronic Energy -3271.14356563512592 Eh
One Electron Energy -5737.40818360323010 Eh
Two Electron Energy 2466.26461796810418 Eh
Potential Energy -2451.41449792972617 Eh
Kinetic Energy 1178.14411915847882 Eh
Virial Ratio 2.08074246441150

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 25.719548984 -25.454881833 0.264667151
y -4.182709723 4.301824719 0.119114996
z 405.955618025 -407.183312076 -1.227694052
μ [Debye] 3.206566345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1273.27037877 Eh
Dispersion correction -0.12701904 Eh
Final Single Point Energy -1273.39841447 Eh
CPCM Dielectric -0.06723265 Eh
Nuclear Repulsion 1997.95178289 Eh
Zero point vibrational energy 0.43251778 Eh
Total enthalpy -1272.94028558 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04031646 Eh
Rotational entropy 0.01739106 Eh
Translational entropy 0.02114605 Eh
Final entropy 0.07885358 Eh
Final Gibbs free energy -1273.01913915 Eh

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