GENERAL INFO

Title: simazine_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402653
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 1.733557
N2 C9 1.333463
N2 H18 1.008667
N2 C7 1.447451
N3 H19 1.008647
N3 C10 1.332413
N3 C8 1.447686
N4 C9 1.325912
N4 C10 1.334269
N5 C13 1.307715
N5 C10 1.347361
N6 C13 1.302723
N6 C9 1.355265
C7 H15 1.090205
C7 C11 1.517686
C7 H14 1.086724
C8 H16 1.086581
C8 C12 1.517298
C8 H17 1.090240
C11 H20 1.090339
C11 H21 1.090569
C11 H22 1.090586
C12 H25 1.090624
C12 H23 1.090612
C12 H24 1.090340

Solvation input

CPCM Dielectric -0.02218343Eh

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 -1008.06020451 Eh
Nuclear Repulsion 895.67587318 Eh
Electronic Energy -1903.73607769 Eh
One Electron Energy -3156.83533224 Eh
Two Electron Energy 1253.09925454 Eh
Potential Energy -2013.11919600 Eh
Kinetic Energy 1005.05899148 Eh
Virial Ratio 2.00298611
Dispersion correction -0.008285794 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.20802 21.89411 -2.31391
y 0.38271 -0.03313 0.34957
z -1.99857 2.22293 0.22436
μ [Debye] 5.97550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.06020451 Eh
Final Single Point Energy -1008.06849031
CPCM Dielectric -0.02218343 Eh
Nuclear Repulsion 895.67587318 Eh
Dispersion correction -0.008285794 Eh

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