GENERAL INFO

Title: LLTgeom_F18_anglereference
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484939
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H26AuNP
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 C4 1.513729
C1 H2 1.104311
C1 H3 1.101089
C1 C11 1.545357
C4 C5 1.336820
C4 Au14 2.060702
C5 C7 1.525755
C5 H6 1.087968
C7 H8 1.088332
C7 H9 1.099766
C7 C10 1.489948
C10 C11 1.488921
C10 C28 1.381137
C11 H13 1.102516
C11 H12 1.095007
Au14 P15 2.316668
P15 C18 1.820862
P15 C17 1.821093
P15 C16 1.821104
C16 H24 1.100578
C16 H23 1.101355
C16 H22 1.100644
C17 H26 1.101342
C17 H27 1.100593
C17 H25 1.100614
C18 H20 1.101347
C18 H21 1.100615
C18 H19 1.100592
C28 C29 1.444832
C28 C30 1.444998
C29 C31 1.361578
C29 H32 1.090169
C30 H34 1.090354
C30 C33 1.361569
C31 C35 1.442772
C31 H36 1.089034
C33 C35 1.442904
C33 H37 1.089097
C35 N38 1.330332
N38 C39 1.463686
N38 C40 1.463681
C39 H41 1.095265
C39 H43 1.100691
C39 H42 1.100643
C40 H44 1.095301
C40 H46 1.100689
C40 H45 1.100591

Solvation input

CPCM Dielectric -0.07063337245739Eh

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 -1195.08649419949120 Eh
Nuclear Repulsion 1731.16328705018282 Eh
Electronic Energy -2926.17056695041856 Eh
One Electron Energy -5101.55182868684369 Eh
Two Electron Energy 2175.38126173642513 Eh
Potential Energy -2291.16317276438804 Eh
Kinetic Energy 1096.07667856489707 Eh
Virial Ratio 2.09033110326207

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 20.097605972 -18.968962594 1.128643378
y -3.830827711 3.514471831 -0.316355880
z 373.021067404 -367.187571552 5.833495852
μ [Debye] 15.123931082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.0864942 Eh
Dispersion correction -0.11678072 Eh
Final Single Point Energy -1195.20535905 Eh
CPCM Dielectric -0.07063337 Eh
Nuclear Repulsion 1731.16328705 Eh
Zero point vibrational energy 0.39702202 Eh
Total enthalpy -1194.78356976 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03842706 Eh
Rotational entropy 0.01708862 Eh
Translational entropy 0.02107005 Eh
Final entropy 0.07658574 Eh
Final Gibbs free energy -1194.8601555 Eh

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