GENERAL INFO

Title: diquat_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370086
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H12N2
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 C7 1.360833
N1 C3 1.440339
N1 C5 1.416572
N2 C4 1.440341
N2 C8 1.360833
N2 C6 1.416572
C3 H15 1.094068
C3 H16 1.088939
C3 C4 1.520775
C4 H17 1.094067
C4 H18 1.088940
C5 C9 1.444639
C5 C6 1.369413
C6 C10 1.444638
C7 H19 1.082387
C7 C11 1.348710
C8 C12 1.348711
C8 H20 1.082388
C9 C13 1.348430
C9 H21 1.081122
C10 H22 1.081122
C10 C14 1.348431
C11 H23 1.079234
C11 C13 1.440730
C12 C14 1.440730
C12 H24 1.079234
C13 H25 1.082141
C14 H26 1.082141

Solvation input

CPCM Dielectric -0.02117560Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -573.99003949 Eh
Nuclear Repulsion 855.38384219 Eh
Electronic Energy -1429.37388168 Eh
One Electron Energy -2472.87444405 Eh
Two Electron Energy 1043.50056236 Eh
Potential Energy -1145.38796537 Eh
Kinetic Energy 571.39792587 Eh
Virial Ratio 2.00453644
Dispersion correction -0.009696010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00001 0.00003 0.00004
y -2.83596 1.06963 -1.76632
z 0.00001 -0.00003 -0.00002
μ [Debye] 4.48963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -573.99003949 Eh
Final Single Point Energy -573.9997355
CPCM Dielectric -0.0211756 Eh
Nuclear Repulsion 855.38384219 Eh
Dispersion correction -0.009696010 Eh

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