GENERAL INFO

Title: hymexazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380583
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H5NO2
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
O1 C4 1.351648
O1 N3 1.362238
O2 C6 1.230114
N3 C6 1.357704
N3 H12 1.009865
C4 C7 1.474794
C4 C5 1.344062
C5 C6 1.446220
C5 H8 1.076870
C7 H10 1.086843
C7 H11 1.090461
C7 H9 1.090420

Solvation input

CPCM Dielectric -0.03175951Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -360.63747673 Eh
Nuclear Repulsion 296.65218184 Eh
Electronic Energy -657.28965857 Eh
One Electron Energy -1078.09170426 Eh
Two Electron Energy 420.80204568 Eh
Potential Energy -719.82569663 Eh
Kinetic Energy 359.18821990 Eh
Virial Ratio 2.00403481
Dispersion correction -0.002630367 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.09780 -4.48236 2.61545
y -1.55898 2.31327 0.75429
z -0.03770 0.00709 -0.03061
μ [Debye] 6.91932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -360.63747673 Eh
Final Single Point Energy -360.6401071
CPCM Dielectric -0.03175951 Eh
Nuclear Repulsion 296.65218184 Eh
Dispersion correction -0.002630367 Eh

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