GENERAL INFO

Title: G20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484912
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 1.537120
C1 C4 1.486938
C1 H3 1.100237
C1 H2 1.091382
C4 Au14 2.031415
C4 C5 1.408299
C5 C10 1.572259
C5 C7 1.572511
C5 H6 1.080448
C7 C10 1.452153
C7 H8 1.082610
C7 H9 1.082258
C10 C28 1.490911
C10 C11 1.521839
C11 H12 1.091215
C11 H13 1.091340
Au14 P15 2.319974
P15 C18 1.809575
P15 C17 1.809284
P15 C16 1.809555
C16 H23 1.092485
C16 H24 1.091506
C16 H22 1.091539
C17 H27 1.091584
C17 H25 1.091535
C17 H26 1.092501
C18 H20 1.092469
C18 H21 1.091558
C18 H19 1.091581
C28 C30 1.390577
C28 C29 1.387066
C29 C31 1.389469
C29 H32 1.082276
C30 H34 1.082850
C30 C33 1.385348
C31 C36 1.516167
C31 C35 1.387197
C33 C37 1.516070
C33 C35 1.390669
C35 N38 1.480826
C36 F40 1.344618
C36 F39 1.342485
C36 F41 1.346281
C37 F42 1.342762
C37 F43 1.344658
C37 F44 1.346097
N38 O45 1.211459
N38 O46 1.211514

Solvation input

CPCM Dielectric -0.09383917623414Eh

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
F 1.7300
O 2.1140

Total SCF energy

Value Units
Total Energy -1940.71918930390348 Eh
Nuclear Repulsion 3114.34906119722928 Eh
Electronic Energy -5054.97022030343396 Eh
One Electron Energy -8892.09130060791358 Eh
Two Electron Energy 3837.12108030448007 Eh
Potential Energy -3784.89210732338734 Eh
Kinetic Energy 1844.17291801948386 Eh
Virial Ratio 2.05235207086118

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 12.317738142 -14.228232267 -1.910494124
y 19.597386133 -19.325411822 0.271974311
z 445.861793528 -454.569741208 -8.707947679
μ [Debye] 22.670830651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1940.7191893 Eh
Dispersion correction -0.12364329 Eh
Final Single Point Energy -1940.84442378 Eh
CPCM Dielectric -0.09383918 Eh
Nuclear Repulsion 3114.3490612 Eh
Zero point vibrational energy 0.33316171 Eh
Total enthalpy -1940.48108556 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04865138 Eh
Rotational entropy 0.01794057 Eh
Translational entropy 0.02143288 Eh
Final entropy 0.08802483 Eh
Final Gibbs free energy -1940.56911039 Eh

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