GENERAL INFO

Title: Cyromazine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344390
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 1.342187
N1 H18 1.006435
N1 C7 1.431306
N2 C11 1.334327
N2 C10 1.330178
N3 C12 1.330283
N3 C10 1.338645
N4 C11 1.331288
N4 C12 1.335170
N5 C11 1.341783
N5 H20 1.005149
N5 H19 1.005286
N6 C12 1.342864
N6 H22 1.005215
N6 H21 1.005269
C7 C9 1.493525
C7 H13 1.081406
C7 C8 1.493355
C8 C9 1.507363
C8 H15 1.079759
C8 H14 1.082636
C9 H16 1.079820
C9 H17 1.082637

Solvation input

CPCM Dielectric -0.02823478Eh

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 -563.28035803 Eh
Nuclear Repulsion 705.84349501 Eh
Electronic Energy -1269.12385304 Eh
One Electron Energy -2164.96113470 Eh
Two Electron Energy 895.83728166 Eh
Potential Energy -1124.17231525 Eh
Kinetic Energy 560.89195722 Eh
Virial Ratio 2.00425822
Dispersion correction -0.006760449 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.91142 6.78829 -0.12313
y 3.89270 -3.89510 -0.00240
z -0.38446 -0.07693 -0.46138
μ [Debye] 1.21380

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -563.28035803 Eh
Final Single Point Energy -563.28711848
CPCM Dielectric -0.02823478 Eh
Nuclear Repulsion 705.84349501 Eh
Dispersion correction -0.006760449 Eh

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