GENERAL INFO

Title: diquat_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293373
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H12N2
Calculation type: Single point
Method:

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 C3 1.439188
N1 C5 1.415825
N1 C7 1.360494
N2 C4 1.439190
N2 C6 1.415825
N2 C8 1.360496
C3 C4 1.521801
C3 H15 1.094955
C3 H16 1.089606
C4 H17 1.094953
C4 H18 1.089607
C5 C9 1.444424
C5 C6 1.370105
C6 C10 1.444423
C7 C11 1.348303
C7 H19 1.082617
C8 C12 1.348303
C8 H20 1.082616
C9 C13 1.348118
C9 H21 1.080912
C10 C14 1.348118
C10 H22 1.080911
C11 C13 1.440605
C11 H23 1.079360
C12 C14 1.440604
C12 H24 1.079359
C13 H25 1.082250
C14 H26 1.082250

Solvation input

CPCM Dielectric -0.01828387Eh

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 -573.99789746 Eh
Nuclear Repulsion 855.79146421 Eh
Electronic Energy -1429.78936167 Eh
One Electron Energy -2473.62058652 Eh
Two Electron Energy 1043.83122484 Eh
Potential Energy -1145.40097400 Eh
Kinetic Energy 571.40307654 Eh
Virial Ratio 2.00454114
Dispersion correction -0.009707777 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00004 0.00005
y -2.80105 1.13144 -1.66962
z -0.00003 -0.00001 -0.00004
μ [Debye] 4.24383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -573.99789746 Eh
CPCM Dielectric -0.01828387 Eh
Nuclear Repulsion 855.79146421 Eh
Dispersion correction -0.009707777 Eh

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