GENERAL INFO

Title: SP_TSE3b-chair_M06
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114590
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
Calculation type: Single point
Method: DFT ( m06 )

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 C3 1.836309
P1 C11 1.836159
P1 Au2 2.356985
P1 C7 1.836237
Au2 C15 2.060366
C3 H4 1.093676
C3 H5 1.094867
C3 H6 1.093767
C7 H9 1.094889
C7 H10 1.093700
C7 H8 1.093657
C11 H13 1.094856
C11 H12 1.093715
C11 H14 1.093724
C15 C16 1.487316
C15 C18 1.399708
C16 H33 1.096377
C16 H17 1.091002
C16 C26 1.632134
C18 H20 1.092980
C18 H19 1.087903
N21 C31 1.357724
N21 C26 1.438383
N21 C22 1.455374
C22 H24 1.091041
C22 H25 1.096987
C22 H23 1.091164
C26 H27 1.087795
C26 C28 1.523205
C28 O29 1.195120
C28 O30 1.395186
O30 C31 1.383099
C31 H32 1.083889

Solvation input

CPCM Dielectric -0.07941316357693Eh

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 -1073.90158688267911 Eh
Nuclear Repulsion 1347.89611908344318 Eh
Electronic Energy -2421.71597371868029 Eh
One Electron Energy -4183.36020264227955 Eh
Two Electron Energy 1761.64422892359948 Eh
Potential Energy -2053.55524635678194 Eh
Kinetic Energy 979.65365947410260 Eh
Virial Ratio 2.09620535430774

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 59.000955821 -60.003597057 -1.002641236
y 22.773555190 -22.704796715 0.068758475
z 91.378360980 -88.967556821 2.410804159
μ [Debye] 6.638908699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.90158688 Eh
Final Single Point Energy -1073.90158688 Eh
CPCM Dielectric -0.07941316 Eh
Nuclear Repulsion 1347.89611908 Eh

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