GENERAL INFO

Title: Cyromazine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344391
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H10N6
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
N1 C10 1.341063
N1 H18 1.008771
N1 C7 1.425765
N2 C11 1.330315
N2 C10 1.337278
N3 C12 1.333448
N3 C10 1.332272
N4 C11 1.334454
N4 C12 1.332266
N5 C11 1.343200
N5 H20 1.005270
N5 H19 1.005372
N6 C12 1.342439
N6 H22 1.005355
N6 H21 1.005386
C7 C8 1.493854
C7 C9 1.494306
C7 H13 1.079247
C8 H15 1.083343
C8 H14 1.082426
C8 C9 1.504684
C9 H17 1.082459
C9 H16 1.083327

Solvation input

CPCM Dielectric -0.03002085Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -563.28581112 Eh
Nuclear Repulsion 692.05284028 Eh
Electronic Energy -1255.33865140 Eh
One Electron Energy -2137.25661395 Eh
Two Electron Energy 881.91796255 Eh
Potential Energy -1124.17350193 Eh
Kinetic Energy 560.88769081 Eh
Virial Ratio 2.00427558
Dispersion correction -0.006032449 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.12891 8.93666 -0.19225
y -0.34395 0.36127 0.01732
z 0.02742 -0.03348 -0.00606
μ [Debye] 0.49088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -563.28581112 Eh
Final Single Point Energy -563.29184357
CPCM Dielectric -0.03002085 Eh
Nuclear Repulsion 692.05284028 Eh
Dispersion correction -0.006032449 Eh

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