GENERAL INFO

Title: simazine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402656
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 1.733141
N2 H18 1.008203
N2 C9 1.333410
N2 C7 1.447985
N3 C10 1.333351
N3 H19 1.008184
N3 C8 1.447977
N4 C10 1.328954
N4 C9 1.328930
N5 C13 1.305381
N5 C10 1.352260
N6 C13 1.305385
N6 C9 1.352232
C7 H14 1.087818
C7 C11 1.518539
C7 H15 1.089279
C8 C12 1.518534
C8 H17 1.089260
C8 H16 1.087846
C11 H21 1.090442
C11 H22 1.090145
C11 H20 1.090469
C12 H23 1.090132
C12 H24 1.090475
C12 H25 1.090430

Solvation input

CPCM Dielectric -0.02256559Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1008.06089385 Eh
Nuclear Repulsion 903.37241460 Eh
Electronic Energy -1911.43330845 Eh
One Electron Energy -3172.14475002 Eh
Two Electron Energy 1260.71144157 Eh
Potential Energy -2013.11716530 Eh
Kinetic Energy 1005.05627144 Eh
Virial Ratio 2.00298951
Dispersion correction -0.008816088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.18356 27.71523 -2.46833
y -0.06849 0.06163 -0.00687
z 0.01347 -0.01401 -0.00054
μ [Debye] 6.27403

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.06089385 Eh
Final Single Point Energy -1008.06970994
CPCM Dielectric -0.02256559 Eh
Nuclear Repulsion 903.3724146 Eh
Dispersion correction -0.008816088 Eh

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