GENERAL INFO

Title: amitrole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375452
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 1.347087
N1 H7 1.009117
N1 C5 1.338472
N2 C6 1.349841
N2 C5 1.318068
N3 C6 1.301963
N4 H9 1.008330
N4 H10 1.007831
N4 C5 1.358087
C6 H8 1.079691

Solvation input

CPCM Dielectric -0.02632995Eh

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 -297.67341617 Eh
Nuclear Repulsion 231.93289833 Eh
Electronic Energy -529.60631451 Eh
One Electron Energy -862.35611551 Eh
Two Electron Energy 332.74980100 Eh
Potential Energy -594.18523236 Eh
Kinetic Energy 296.51181619 Eh
Virial Ratio 2.00391755
Dispersion correction -0.001504268 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.67266 0.98648 -1.68618
y 0.67239 0.44553 1.11792
z 0.50309 -0.02911 0.47398
μ [Debye] 5.28157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -297.67341617 Eh
Final Single Point Energy -297.67492044
CPCM Dielectric -0.02632995 Eh
Nuclear Repulsion 231.93289833 Eh
Dispersion correction -0.001504268 Eh

Report data Creative Commons License
This HTML file Creative Commons License