GENERAL INFO

Title: LLTgeom_F23_anglereference
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484942
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C17H25FAuNP
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 1.546964
C1 H3 1.101032
C1 C4 1.513410
C1 H2 1.104201
C4 Au14 2.061067
C4 C5 1.336612
C5 H6 1.087866
C5 C7 1.527117
C7 H8 1.088232
C7 H9 1.099528
C7 C10 1.488275
C10 C28 1.382139
C10 C11 1.487067
C11 H12 1.094959
C11 H13 1.102105
Au14 P15 2.316680
P15 C17 1.820909
P15 C18 1.820988
P15 C16 1.820899
C16 H22 1.100554
C16 H24 1.100569
C16 H23 1.101339
C17 H27 1.100584
C17 H26 1.101293
C17 H25 1.100610
C18 H21 1.100596
C18 H20 1.101336
C18 H19 1.100597
C28 C30 1.440281
C28 C29 1.442691
C29 H32 1.090093
C29 C31 1.354239
C30 H34 1.089876
C30 C33 1.363269
C31 F46 1.345815
C31 C35 1.448402
C33 H36 1.088523
C33 C35 1.441932
C35 N37 1.329145
N37 C39 1.465220
N37 C38 1.468594
C38 H41 1.100673
C38 H42 1.094057
C38 H40 1.097062
C39 H44 1.102018
C39 H43 1.096295
C39 H45 1.097862

Solvation input

CPCM Dielectric -0.07144869391794Eh

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

Total SCF energy

Value Units
Total Energy -1294.23618465418508 Eh
Nuclear Repulsion 1882.89579363633152 Eh
Electronic Energy -3177.05260838415325 Eh
One Electron Energy -5541.81235793284031 Eh
Two Electron Energy 2364.75974954868707 Eh
Potential Energy -2488.90700660559833 Eh
Kinetic Energy 1194.67082195141347 Eh
Virial Ratio 2.08334125256373

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 13.410001826 -12.707225143 0.702776683
y 6.780705367 -5.698671751 1.082033616
z 387.957508929 -382.964867266 4.992641663
μ [Debye] 13.107193062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1294.23618465 Eh
Dispersion correction -0.11728266 Eh
Final Single Point Energy -1294.355559 Eh
CPCM Dielectric -0.07144869 Eh
Nuclear Repulsion 1882.89579364 Eh
Zero point vibrational energy 0.38853682 Eh
Total enthalpy -1293.94141043 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03988484 Eh
Rotational entropy 0.01724461 Eh
Translational entropy 0.02112299 Eh
Final entropy 0.07825244 Eh
Final Gibbs free energy -1294.01966287 Eh

Report data Creative Commons License
This HTML file Creative Commons License