GENERAL INFO

Title: amitrole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375451
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C2H4N4
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 N3 1.347085
N1 H7 1.009466
N1 C5 1.335566
N2 C6 1.346426
N2 C5 1.316668
N3 C6 1.300461
N4 H9 1.008907
N4 H10 1.008003
N4 C5 1.359021
C6 H8 1.079310

Solvation input

CPCM Dielectric -0.02996516Eh

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 -297.67467876 Eh
Nuclear Repulsion 232.26796366 Eh
Electronic Energy -529.94264242 Eh
One Electron Energy -863.00213775 Eh
Two Electron Energy 333.05949534 Eh
Potential Energy -594.22059587 Eh
Kinetic Energy 296.54591711 Eh
Virial Ratio 2.00380636
Dispersion correction -0.001497742 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.66853 0.94453 -1.72400
y 0.69074 0.47459 1.16533
z 0.52604 -0.01246 0.51358
μ [Debye] 5.44796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -297.67467876 Eh
Final Single Point Energy -297.6761765
CPCM Dielectric -0.02996516 Eh
Nuclear Repulsion 232.26796366 Eh
Dispersion correction -0.001497742 Eh

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