GENERAL INFO

Title: simazine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402654
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 1.733129
N2 C7 1.447721
N2 H18 1.007817
N2 C9 1.332405
N3 C8 1.447620
N3 C10 1.332277
N3 H19 1.007756
N4 C10 1.328712
N4 C9 1.328759
N5 C13 1.305375
N5 C10 1.352220
N6 C13 1.305433
N6 C9 1.352021
C7 H15 1.088939
C7 H14 1.088729
C7 C11 1.519278
C8 H16 1.088970
C8 H17 1.088734
C8 C12 1.519331
C11 H20 1.090137
C11 H21 1.090317
C11 H22 1.090333
C12 H23 1.090341
C12 H24 1.090219
C12 H25 1.090368

Solvation input

CPCM Dielectric -0.02271405Eh

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 -1008.06092455 Eh
Nuclear Repulsion 907.14016136 Eh
Electronic Energy -1915.20108591 Eh
One Electron Energy -3179.69159006 Eh
Two Electron Energy 1264.49050414 Eh
Potential Energy -2013.12071267 Eh
Kinetic Energy 1005.05978812 Eh
Virial Ratio 2.00298603
Dispersion correction -0.009148163 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.27869 28.78336 -2.49533
y -0.06319 0.05189 -0.01130
z -2.13893 2.26025 0.12132
μ [Debye] 6.35019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.06092455 Eh
Final Single Point Energy -1008.07007272
CPCM Dielectric -0.02271405 Eh
Nuclear Repulsion 907.14016136 Eh
Dispersion correction -0.009148163 Eh

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