GENERAL INFO

Title: TSFG22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485100
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C19H28AuNP
Calculation type: Geometry optimization TS
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 H3 1.100008
C1 C11 1.536737
C1 C4 1.487700
C1 H2 1.091652
C4 C5 1.405642
C4 Au14 2.032907
C5 H6 1.079150
C5 C7 1.576418
C5 C10 1.572242
C7 H9 1.083042
C7 C10 1.457071
C7 H8 1.082635
C10 C11 1.523449
C10 C28 1.494844
C11 H13 1.091346
C11 H12 1.091415
Au14 P15 2.319309
P15 C18 1.809695
P15 C16 1.809766
P15 C17 1.809948
C16 H23 1.092457
C16 H22 1.091598
C16 H24 1.091580
C17 H25 1.091567
C17 H27 1.091544
C17 H26 1.092502
C18 H19 1.091614
C18 H20 1.092498
C18 H21 1.091552
C28 C30 1.391825
C28 C29 1.396061
C29 H32 1.085797
C29 C31 1.384198
C30 H34 1.084478
C30 C33 1.387529
C31 H36 1.082814
C31 C35 1.409988
C33 H37 1.082715
C33 C35 1.407670
C35 N38 1.364519
N38 C40 1.460657
N38 C39 1.458169
C39 H42 1.098688
C39 C43 1.527162
C39 H41 1.093376
C40 C46 1.529631
C40 H45 1.097262
C40 H44 1.093797
C43 H48 1.090867
C43 H47 1.093763
C43 C46 1.530023
C46 H50 1.090852
C46 H49 1.093641

Solvation input

CPCM Dielectric -0.06560335690523Eh

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 -1273.27028675578003 Eh
Nuclear Repulsion 2005.64247855641270 Eh
Electronic Energy -3278.83580454653156 Eh
One Electron Energy -5752.78713270869866 Eh
Two Electron Energy 2473.95132816216710 Eh
Potential Energy -2451.41770000670658 Eh
Kinetic Energy 1178.14741325092632 Eh
Virial Ratio 2.08073936456082

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -5.529860414 5.805604767 0.275744354
y -4.980396646 4.823474753 -0.156921893
z 434.631652900 -437.461561322 -2.829908422
μ [Debye] 7.238120095

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1273.27028676 Eh
Dispersion correction -0.12679792 Eh
Final Single Point Energy -1273.3936484 Eh
CPCM Dielectric -0.06560336 Eh
Nuclear Repulsion 2005.64247856 Eh
Zero point vibrational energy 0.43206075 Eh
Total enthalpy -1272.94128166 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03863518 Eh
Rotational entropy 0.01734693 Eh
Translational entropy 0.02114605 Eh
Final entropy 0.07712816 Eh
Final Gibbs free energy -1273.01416233 Eh

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