GENERAL INFO

Title: hymexazole_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452248
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C4H4NO2
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 -1

Bond distances

Atom1 Atom2 Distance
O1 N3 1.398956
O1 C4 1.339364
O2 C6 1.266406
N3 C6 1.333331
C4 C7 1.485002
C4 C5 1.346549
C5 H8 1.078188
C5 C6 1.451689
C7 H11 1.090071
C7 H10 1.089886
C7 H9 1.089173

Solvation input

CPCM Dielectric -0.13199307Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -360.16741281 Eh
Nuclear Repulsion 283.46370067 Eh
Electronic Energy -643.63111348 Eh
One Electron Energy -1062.71478656 Eh
Two Electron Energy 419.08367308 Eh
Potential Energy -718.92215128 Eh
Kinetic Energy 358.75473847 Eh
Virial Ratio 2.00393772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -8.19901 3.84635 -4.35266
y 3.32694 -2.19294 1.13400
z -0.00151 0.00206 0.00056
μ [Debye] 11.43290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -360.16741281 Eh
Dispersion correction -0.00220522 Eh
Final Single Point Energy -360.16961803 Eh
CPCM Dielectric -0.13199307 Eh
Nuclear Repulsion 283.46370067 Eh

Report data Creative Commons License
This HTML file Creative Commons License