GENERAL INFO

Title: simazine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402667
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H12ClN5
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
Cl1 C13 1.724783
N2 C7 1.444073
N2 H18 1.005374
N2 C9 1.338774
N3 H19 1.005372
N3 C8 1.444078
N3 C10 1.338766
N4 C10 1.328555
N4 C9 1.328546
N5 C13 1.308376
N5 C10 1.343819
N6 C13 1.308373
N6 C9 1.343803
C7 H14 1.089825
C7 C11 1.521935
C7 H15 1.090812
C8 C12 1.521913
C8 H16 1.089831
C8 H17 1.090803
C11 H20 1.090565
C11 H21 1.090350
C11 H22 1.089172
C12 H25 1.090337
C12 H23 1.089151
C12 H24 1.090569

Total SCF energy

Value Units
Total Energy -1008.04303742 Eh
Nuclear Repulsion 906.82558499 Eh
Electronic Energy -1914.86862241 Eh
One Electron Energy -3178.66784741 Eh
Two Electron Energy 1263.79922500 Eh
Potential Energy -2013.12613217 Eh
Kinetic Energy 1005.08309475 Eh
Virial Ratio 2.00294497
Dispersion correction -0.009022236 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.80989 29.03601 -1.77388
y -0.06880 0.06459 -0.00420
z 0.01114 -0.01061 0.00053
μ [Debye] 4.50886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.04303742 Eh
Final Single Point Energy -1008.05205966
Nuclear Repulsion 906.82558499 Eh
Dispersion correction -0.009022236 Eh

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