GENERAL INFO

Title: F22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484892
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 C11 1.543943
C1 H3 1.093051
C1 C4 1.512803
C1 H2 1.096457
C4 Au14 2.063091
C4 C5 1.337080
C5 H6 1.087556
C5 C7 1.524986
C7 H9 1.098999
C7 H8 1.088045
C7 C10 1.492460
C10 C28 1.375549
C10 C11 1.488793
C11 H13 1.095265
C11 H12 1.086615
Au14 P15 2.309750
P15 C17 1.813488
P15 C16 1.813573
P15 C18 1.813555
C16 H22 1.091781
C16 H24 1.091814
C16 H23 1.092672
C17 H26 1.092664
C17 H25 1.091824
C17 H27 1.091819
C18 H20 1.092675
C18 H19 1.091798
C18 H21 1.091802
C28 C29 1.441935
C28 C30 1.441977
C29 C31 1.351857
C29 H32 1.081299
C30 C33 1.351780
C30 H34 1.081407
C31 C35 1.438010
C31 H36 1.081019
C33 H37 1.081002
C33 C35 1.438174
C35 N38 1.315716
N38 C40 1.476064
N38 C39 1.476022
C39 H41 1.089517
C39 H42 1.093553
C39 C43 1.525319
C40 C46 1.525496
C40 H45 1.093504
C40 H44 1.089602
C43 H47 1.093072
C43 H48 1.089945
C43 C46 1.528397
C46 H49 1.093038
C46 H50 1.089938

Solvation input

CPCM Dielectric -0.07120349176286Eh

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 -1273.28682184552554 Eh
Nuclear Repulsion 1943.70178930370321 Eh
Electronic Energy -3216.90603893445950 Eh
One Electron Energy -5629.76184408868448 Eh
Two Electron Energy 2412.85580515422498 Eh
Potential Energy -2451.43584281535777 Eh
Kinetic Energy 1178.14902096983224 Eh
Virial Ratio 2.08075192457180

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -3.731200426 3.515891573 -0.215308853
y -8.416418748 7.624666278 -0.791752470
z 457.919130076 -452.440478890 5.478651187
μ [Debye] 14.080929746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1273.28682185 Eh
Dispersion correction -0.12772026 Eh
Final Single Point Energy -1273.41557635 Eh
CPCM Dielectric -0.07120349 Eh
Nuclear Repulsion 1943.7017893 Eh
Zero point vibrational energy 0.43469816 Eh
Total enthalpy -1272.95550121 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03982148 Eh
Rotational entropy 0.01738612 Eh
Translational entropy 0.02114605 Eh
Final entropy 0.07835366 Eh
Final Gibbs free energy -1273.03385487 Eh

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