GENERAL INFO

Title: NBO_TSF2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114562
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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 1.833685
P1 C11 1.834477
P1 Au2 2.342238
P1 C3 1.833756
Au2 C15 2.143007
C3 H6 1.093515
C3 H4 1.093407
C3 H5 1.094724
C7 H10 1.093262
C7 H9 1.094899
C7 H8 1.093516
C11 H13 1.094900
C11 H14 1.093487
C11 H12 1.093585
C15 C18 1.328397
C15 C16 1.403956
C16 H17 1.090122
C16 H31 1.089492
C18 H20 1.090994
C18 H19 1.085129
N21 N32 1.289535
N21 C22 1.466277
N21 C26 1.377443
C22 H24 1.088769
C22 H25 1.091092
C22 H23 1.091511
C26 C28 1.441506
C26 H27 1.079978
C28 O29 1.201760
C28 O30 1.445523
O30 N32 1.349775

Solvation input

CPCM Dielectric -0.08957868798745Eh

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 -1089.85149358973695 Eh
Nuclear Repulsion 1238.50211585293187 Eh
Electronic Energy -2328.26474622580872 Eh
One Electron Energy -3985.46132453843302 Eh
Two Electron Energy 1657.19657831262430 Eh
Potential Energy -2085.84484825193249 Eh
Kinetic Energy 995.99335466219566 Eh
Virial Ratio 2.09423570798760

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 18.342695286 -20.772882127 -2.430186841
y -30.012815367 29.769866138 -0.242949229
z 142.904534840 -144.087045193 -1.182510354
μ [Debye] 6.897206761

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1089.85149359 Eh
Dispersion correction -0.06524519 Eh
Final Single Point Energy -1089.91673878 Eh
CPCM Dielectric -0.08957869 Eh
Nuclear Repulsion 1238.50211585 Eh

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