GENERAL INFO

Title: simazine_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402666
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 1.724721
N2 H18 1.005127
N2 C7 1.445977
N2 C9 1.338507
N3 C10 1.338900
N3 H19 1.005291
N3 C8 1.443730
N4 C10 1.325210
N4 C9 1.332614
N5 C10 1.347331
N5 C13 1.305069
N6 C9 1.339826
N6 C13 1.311276
C7 C11 1.521353
C7 H14 1.090845
C7 H15 1.089192
C8 H16 1.089478
C8 H17 1.090848
C8 C12 1.521558
C11 H22 1.089080
C11 H21 1.090558
C11 H20 1.090476
C12 H23 1.090630
C12 H24 1.090240
C12 H25 1.089112

Total SCF energy

Value Units
Total Energy -1008.04304168 Eh
Nuclear Repulsion 902.15919285 Eh
Electronic Energy -1910.20223454 Eh
One Electron Energy -3169.42643656 Eh
Two Electron Energy 1259.22420202 Eh
Potential Energy -2013.12981886 Eh
Kinetic Energy 1005.08677718 Eh
Virial Ratio 2.00294130
Dispersion correction -0.008590060 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.49505 20.93847 -1.55658
y -1.04743 0.73679 -0.31063
z 3.19809 -3.03047 0.16763
μ [Debye] 4.05696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.04304168 Eh
Final Single Point Energy -1008.05163174
Nuclear Repulsion 902.15919285 Eh
Dispersion correction -0.008590060 Eh

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