GENERAL INFO

Title: Cyromazine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344393
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 1.341156
N1 H18 1.008943
N1 C7 1.425050
N2 C11 1.330022
N2 C10 1.336442
N3 C12 1.333013
N3 C10 1.331917
N4 C11 1.333966
N4 C12 1.331861
N5 C11 1.343158
N5 H20 1.005388
N5 H19 1.005472
N6 C12 1.342421
N6 H22 1.005474
N6 H21 1.005496
C7 C8 1.494345
C7 C9 1.494819
C7 H13 1.080171
C8 H15 1.083667
C8 H14 1.082795
C8 C9 1.504630
C9 H17 1.082820
C9 H16 1.083666

Solvation input

CPCM Dielectric -0.02658900Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -563.29050856 Eh
Nuclear Repulsion 692.14074207 Eh
Electronic Energy -1255.43125062 Eh
One Electron Energy -2137.38347451 Eh
Two Electron Energy 881.95222388 Eh
Potential Energy -1124.17570595 Eh
Kinetic Energy 560.88519739 Eh
Virial Ratio 2.00428842
Dispersion correction -0.006036970 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.11195 8.94562 -0.16633
y -0.35513 0.36204 0.00691
z 0.02721 -0.03322 -0.00601
μ [Debye] 0.42342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -563.29050856 Eh
Final Single Point Energy -563.29654553
CPCM Dielectric -0.026589 Eh
Nuclear Repulsion 692.14074207 Eh
Dispersion correction -0.006036970 Eh

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