GENERAL INFO

Title: Cyromazine_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344394
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 H18 1.005630
N1 C10 1.350938
N1 C7 1.419349
N2 C11 1.328715
N2 C10 1.332716
N3 C12 1.331572
N3 C10 1.327242
N4 C11 1.331607
N4 C12 1.329251
N5 C11 1.346759
N5 H20 1.002051
N5 H19 1.002095
N6 C12 1.345573
N6 H22 1.001944
N6 H21 1.002031
C7 H13 1.086926
C7 C9 1.491992
C7 C8 1.498023
C8 H14 1.081812
C8 H15 1.082681
C8 C9 1.496214
C9 H17 1.081488
C9 H16 1.081060

Total SCF energy

Value Units
Total Energy -563.26165932 Eh
Nuclear Repulsion 700.48254057 Eh
Electronic Energy -1263.74419989 Eh
One Electron Energy -2153.63626556 Eh
Two Electron Energy 889.89206567 Eh
Potential Energy -1124.20530328 Eh
Kinetic Energy 560.94364396 Eh
Virial Ratio 2.00413235
Dispersion correction -0.006506076 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.25900 8.26167 0.00267
y -1.36860 1.29599 -0.07261
z 1.08216 -1.12509 -0.04293
μ [Debye] 0.21450

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -563.26165932 Eh
Final Single Point Energy -563.26816539
Nuclear Repulsion 700.48254057 Eh
Dispersion correction -0.006506076 Eh

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