GENERAL INFO

Title: simazine_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402649
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 1.733760
N2 H18 1.008853
N2 C9 1.332542
N2 C7 1.447624
N3 C10 1.330346
N3 H19 1.008052
N3 C8 1.448913
N4 C10 1.326296
N4 C9 1.335105
N5 C13 1.302468
N5 C10 1.355248
N6 C9 1.346862
N6 C13 1.308261
C7 H15 1.086148
C7 C11 1.517449
C7 H14 1.090132
C8 H17 1.091799
C8 C12 1.514188
C8 H16 1.091771
C11 H22 1.090501
C11 H21 1.090464
C11 H20 1.090043
C12 H25 1.089043
C12 H23 1.090566
C12 H24 1.090562

Solvation input

CPCM Dielectric -0.02233664Eh

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 -1008.06133081 Eh
Nuclear Repulsion 889.70540206 Eh
Electronic Energy -1897.76673287 Eh
One Electron Energy -3144.86408233 Eh
Two Electron Energy 1247.09734946 Eh
Potential Energy -2013.11513524 Eh
Kinetic Energy 1005.05380443 Eh
Virial Ratio 2.00299240
Dispersion correction -0.007984655 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.52948 21.19690 -2.33259
y -1.69175 1.35899 -0.33276
z 0.00832 0.18745 0.19577
μ [Debye] 6.00963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.06133081 Eh
Final Single Point Energy -1008.06931546
CPCM Dielectric -0.02233664 Eh
Nuclear Repulsion 889.70540206 Eh
Dispersion correction -0.007984655 Eh

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