GENERAL INFO

Title: NBO_TSE2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114560
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
Calculation type: Single point
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
P1 C7 1.833749
P1 C11 1.833482
P1 C3 1.833257
P1 Au2 2.338824
Au2 C15 2.182219
C3 H6 1.093248
C3 H4 1.093449
C3 H5 1.094912
C7 H10 1.093374
C7 H8 1.093503
C7 H9 1.094860
C11 H13 1.094934
C11 H12 1.093381
C11 H14 1.093437
C15 C18 1.322453
C15 C16 1.375335
C16 H17 1.088009
C16 H33 1.087838
C18 H20 1.090215
C18 H19 1.085036
N21 C26 1.401997
N21 C22 1.461493
N21 C31 1.312251
C22 H25 1.091824
C22 H23 1.092341
C22 H24 1.090275
C26 C28 1.407971
C26 H27 1.077377
C28 O29 1.211482
C28 O30 1.498970
O30 C31 1.313558
C31 H32 1.080875

Solvation input

CPCM Dielectric -0.08968620082096Eh

Parameters:
Epsilon 8.9300
Refrac 1.4242
Epsilon function type CPCM

Radii (Å):
P 2.1200
Au 2.1700
C 1.8500
H 1.2000
N 1.8900
O 2.1140

Total SCF energy

Value Units
Total Energy -1073.86999847889615 Eh
Nuclear Repulsion 1226.65929354135369 Eh
Electronic Energy -2300.43883886159620 Eh
One Electron Energy -3940.69481826535230 Eh
Two Electron Energy 1640.25597940375633 Eh
Potential Energy -2053.90754710659166 Eh
Kinetic Energy 980.03754862769551 Eh
Virial Ratio 2.09574372939342

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 31.689405268 -33.931532813 -2.242127545
y -11.710929842 9.293067376 -2.417862467
z 149.093962430 -149.669819698 -0.575857268
μ [Debye] 8.508308193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.86999848 Eh
Dispersion correction -0.06545338 Eh
Final Single Point Energy -1073.93545186 Eh
CPCM Dielectric -0.0896862 Eh
Nuclear Repulsion 1226.65929354 Eh

Report data Creative Commons License
This HTML file Creative Commons License