GENERAL INFO

Title: simazine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402662
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 1.733765
N2 C7 1.446726
N2 H18 1.008256
N2 C9 1.332295
N3 H19 1.008222
N3 C8 1.446775
N3 C10 1.332288
N4 C10 1.329096
N4 C9 1.329071
N5 C13 1.305207
N5 C10 1.351115
N6 C13 1.305190
N6 C9 1.351110
C7 H14 1.088741
C7 C11 1.519151
C7 H15 1.090282
C8 C12 1.519128
C8 H16 1.088783
C8 H17 1.090249
C11 H20 1.091026
C11 H21 1.090867
C11 H22 1.090548
C12 H25 1.090854
C12 H23 1.090546
C12 H24 1.091038

Solvation input

CPCM Dielectric -0.01981981Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1008.06809033 Eh
Nuclear Repulsion 902.27540086 Eh
Electronic Energy -1910.34349119 Eh
One Electron Energy -3169.93499848 Eh
Two Electron Energy 1259.59150729 Eh
Potential Energy -2013.11896101 Eh
Kinetic Energy 1005.05087068 Eh
Virial Ratio 2.00300206
Dispersion correction -0.008768706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.60663 28.18916 -2.41747
y -0.06020 0.05328 -0.00692
z 0.02275 -0.02028 0.00247
μ [Debye] 6.14474

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.06809033 Eh
Final Single Point Energy -1008.07685903
CPCM Dielectric -0.01981981 Eh
Nuclear Repulsion 902.27540086 Eh
Dispersion correction -0.008768706 Eh

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