GENERAL INFO

Title: E20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484870
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H18F6AuNO2P
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 C11 1.543925
C1 C4 1.466563
C1 H3 1.093260
C1 H2 1.090934
C4 C5 1.219312
C4 Au14 2.318821
C5 H6 1.072671
C5 Au14 2.247060
C7 H9 1.084565
C7 H8 1.083450
C7 C10 1.335297
C10 C11 1.510830
C10 C28 1.489371
C11 H12 1.091869
C11 H13 1.090422
Au14 P15 2.286585
P15 C18 1.805604
P15 C16 1.806493
P15 C17 1.805837
C16 H23 1.092553
C16 H24 1.091303
C16 H22 1.091199
C17 H26 1.092351
C17 H25 1.091451
C17 H27 1.089460
C18 H19 1.091504
C18 H20 1.092261
C18 H21 1.089208
C28 C30 1.395182
C28 C29 1.392459
C29 C31 1.388350
C29 H32 1.079439
C30 H34 1.080609
C30 C33 1.384078
C31 C35 1.386503
C31 C39 1.516097
C33 C35 1.389810
C33 C43 1.514972
C35 N36 1.479659
N36 O37 1.211151
N36 O38 1.212394
C39 F40 1.342798
C39 F41 1.344133
C39 F42 1.347123
C43 F46 1.345304
C43 F44 1.342018
C43 F45 1.347295

Solvation input

CPCM Dielectric -0.09631581488879Eh

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
O 2.1140
F 1.7300

Total SCF energy

Value Units
Total Energy -1940.70220081927528 Eh
Nuclear Repulsion 3435.84777427412428 Eh
Electronic Energy -5376.45243847444453 Eh
One Electron Energy -9532.21916317483374 Eh
Two Electron Energy 4155.76672470038920 Eh
Potential Energy -3784.93402829289789 Eh
Kinetic Energy 1844.23182747362239 Eh
Virial Ratio 2.05230924437401

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 332.785132550 -338.662373851 -5.877241302
y 27.752763760 -26.699753150 1.053010610
z -94.500528760 96.628264168 2.127735408
μ [Debye] 16.111481839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1940.70220082 Eh
Dispersion correction -0.13819174 Eh
Final Single Point Energy -1940.83967724 Eh
CPCM Dielectric -0.09631581 Eh
Nuclear Repulsion 3435.84777427 Eh
Zero point vibrational energy 0.33118282 Eh
Total enthalpy -1940.47726659 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04968441 Eh
Rotational entropy 0.01742452 Eh
Translational entropy 0.02143288 Eh
Final entropy 0.08854182 Eh
Final Gibbs free energy -1940.5658084 Eh

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