GENERAL INFO

Title: SP_A1_M06D4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114537
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C12H17AuP
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 C7 1.831574
P1 C3 1.832049
P1 Au2 2.325608
P1 C11 1.832067
Au2 C15 2.288048
Au2 C16 2.376327
C3 H6 1.093310
C3 H4 1.093336
C3 H5 1.094804
C7 H8 1.093180
C7 H9 1.094881
C7 H10 1.093341
C11 H14 1.093380
C11 H13 1.094819
C11 H12 1.093210
C15 C18 1.312198
C15 C16 1.356327
C16 H17 1.092005
C16 C21 1.477806
C18 H19 1.085553
C18 H20 1.089591
C21 C22 1.406552
C21 C23 1.404299
C22 H25 1.086335
C22 C24 1.391320
C23 H27 1.086797
C23 C26 1.394853
C24 C28 1.400853
C24 H29 1.085930
C26 H30 1.085820
C26 C28 1.396971
C28 H31 1.086004

Solvation input

CPCM Dielectric -0.07117977680895Eh

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

Total SCF energy

Value Units
Total Energy -944.30175513349434 Eh
Nuclear Repulsion 1086.31653717820677 Eh
Electronic Energy -2030.54240008592910 Eh
One Electron Energy -3482.53665583447264 Eh
Two Electron Energy 1451.99425574854354 Eh
Potential Energy -1794.88003065477483 Eh
Kinetic Energy 850.57827552128049 Eh
Virial Ratio 2.11018795366573

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -63.435211075 62.919563286 -0.515647789
y 26.753436401 -26.572650933 0.180785467
z 75.255264747 -77.078930202 -1.823665455
μ [Debye] 4.838993108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -944.30175513 Eh
Dispersion correction -0.00700325 Eh
Final Single Point Energy -944.30875839 Eh
CPCM Dielectric -0.07117978 Eh
Nuclear Repulsion 1086.31653718 Eh

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