GENERAL INFO

Title: paraquat_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370085
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 1.437449
N1 C9 1.378740
N1 C11 1.378762
N2 C14 1.437442
N2 C10 1.378728
N2 C12 1.378746
C3 C5 1.453627
C3 C7 1.453621
C3 C4 1.368564
C4 C8 1.453621
C4 C6 1.453627
C5 C9 1.342048
C5 H15 1.080171
C6 C10 1.342053
C6 H16 1.080171
C7 C11 1.342055
C7 H17 1.080177
C8 H18 1.080177
C8 C12 1.342059
C9 H19 1.081744
C10 H20 1.081743
C11 H21 1.081746
C12 H22 1.081745
C13 H25 1.089541
C13 H24 1.095341
C13 H23 1.089563
C14 H27 1.089544
C14 H26 1.095340
C14 H28 1.089561

Total SCF energy

Value Units
Total Energy -575.18471579 Eh
Nuclear Repulsion 821.25021226 Eh
Electronic Energy -1396.43492805 Eh
One Electron Energy -2405.90721128 Eh
Two Electron Energy 1009.47228324 Eh
Potential Energy -1147.76523247 Eh
Kinetic Energy 572.58051668 Eh
Virial Ratio 2.00454818
Dispersion correction -0.009110610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00044 -0.00006 -0.00050
y 0.00011 0.00002 0.00013
z -0.00326 0.00273 -0.00053
μ [Debye] 0.00188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -575.18471579 Eh
Final Single Point Energy -575.1938264
Nuclear Repulsion 821.25021226 Eh
Dispersion correction -0.009110610 Eh

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