GENERAL INFO

Title: simazine_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402651
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 1.734504
N2 H18 1.008347
N2 C7 1.447550
N2 C9 1.332968
N3 C10 1.329732
N3 H19 1.008162
N3 C8 1.449131
N4 C9 1.329489
N4 C10 1.328930
N5 C10 1.352351
N5 C13 1.304590
N6 C9 1.352091
N6 C13 1.305806
C7 H14 1.089532
C7 H15 1.087202
C7 C11 1.519266
C8 H16 1.091660
C8 H17 1.091654
C8 C12 1.514124
C11 H20 1.090537
C11 H21 1.090405
C11 H22 1.090418
C12 H24 1.088877
C12 H23 1.090503
C12 H25 1.090559

Solvation input

CPCM Dielectric -0.02274106Eh

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 -1008.06179958 Eh
Nuclear Repulsion 894.26653118 Eh
Electronic Energy -1902.32833076 Eh
One Electron Energy -3153.89959011 Eh
Two Electron Energy 1251.57125935 Eh
Potential Energy -2013.11623488 Eh
Kinetic Energy 1005.05443530 Eh
Virial Ratio 2.00299224
Dispersion correction -0.008271233 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.45540 27.94366 -2.51173
y -1.38857 1.39752 0.00894
z 0.86697 -0.97363 -0.10666
μ [Debye] 6.39012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.06179958 Eh
Final Single Point Energy -1008.07007081
CPCM Dielectric -0.02274106 Eh
Nuclear Repulsion 894.26653118 Eh
Dispersion correction -0.008271233 Eh

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