GENERAL INFO

Title: SP_EFEIref_mln
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120484
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C4H3N2
Calculation type: Geometry optimization
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.409513
C1 C2 1.501599
C1 C8 1.409526
C2 H5 1.099080
C2 H3 1.099082
C2 H4 1.105947
C6 N7 1.167926
C8 N9 1.167926

Solvation input

CPCM Dielectric -0.01061518803999Eh

Parameters:
Epsilon 3.9000
Refrac 1.4910
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200
N 1.8600

Total SCF energy

Value Units
Total Energy -263.61888107388506 Eh
Nuclear Repulsion 174.87916552695168 Eh
Electronic Energy -438.48743312374853 Eh
One Electron Energy -700.34982589009985 Eh
Two Electron Energy 261.86239276635132 Eh
Potential Energy -525.89658022618005 Eh
Kinetic Energy 262.27769915229493 Eh
Virial Ratio 2.00511359496414

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.016664745 -0.023073246 -0.006408501
y -6.365410659 4.443328774 -1.922081885
z -0.010100952 0.006989123 -0.003111829
μ [Debye] 4.885577449

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -263.61888107 Eh
Dispersion correction -0.01233017 Eh
Final Single Point Energy -263.63121124 Eh
CPCM Dielectric -0.01061519 Eh
Nuclear Repulsion 174.87916553 Eh
<S^2> 0.77 (expected value: 0.75)

Report data Creative Commons License
This HTML file Creative Commons License