GENERAL INFO

Title: paraquat_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370083
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14N2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C13 1.442629
N1 C9 1.375498
N1 C11 1.375545
N2 C10 1.375515
N2 C12 1.375552
N2 C14 1.442629
C3 C5 1.456615
C3 C7 1.456599
C3 C4 1.372082
C4 C6 1.456616
C4 C8 1.456603
C5 C9 1.345390
C5 H15 1.081096
C6 H16 1.081096
C6 C10 1.345387
C7 H17 1.081098
C7 C11 1.345378
C8 H18 1.081099
C8 C12 1.345377
C9 H19 1.082001
C10 H20 1.082000
C11 H21 1.082004
C12 H22 1.082004
C13 H25 1.088939
C13 H24 1.094159
C13 H23 1.088991
C14 H26 1.094160
C14 H28 1.088986
C14 H27 1.088943

Solvation input

CPCM Dielectric -0.02210632Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -575.20314293 Eh
Nuclear Repulsion 820.12340994 Eh
Electronic Energy -1395.32655287 Eh
One Electron Energy -2404.58288196 Eh
Two Electron Energy 1009.25632909 Eh
Potential Energy -1147.75153817 Eh
Kinetic Energy 572.54839524 Eh
Virial Ratio 2.00463672
Dispersion correction -0.009097476 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00045 0.00089 0.00044
y -0.00122 0.00128 0.00006
z -0.00453 0.00338 -0.00115
μ [Debye] 0.00314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -575.20314293 Eh
Final Single Point Energy -575.2122404
CPCM Dielectric -0.02210632 Eh
Nuclear Repulsion 820.12340994 Eh
Dispersion correction -0.009097476 Eh

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