GENERAL INFO

Title: hymexazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452247
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 1.401940
O1 C4 1.340123
O2 C6 1.266270
N3 C6 1.331779
C4 C7 1.481765
C4 C5 1.345352
C5 H8 1.078436
C5 C6 1.452954
C7 H9 1.087716
C7 H10 1.091364
C7 H11 1.091363

Solvation input

CPCM Dielectric -0.13176180Eh

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 -360.16871937 Eh
Nuclear Repulsion 283.47554408 Eh
Electronic Energy -643.64426345 Eh
One Electron Energy -1062.73692607 Eh
Two Electron Energy 419.09266262 Eh
Potential Energy -718.92421459 Eh
Kinetic Energy 358.75549523 Eh
Virial Ratio 2.00393924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -8.19510 3.86647 -4.32863
y 3.31730 -2.18885 1.12846
z 0.00030 0.00035 0.00065
μ [Debye] 11.37023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -360.16871937 Eh
Dispersion correction -0.00221396 Eh
Final Single Point Energy -360.17093333 Eh
CPCM Dielectric -0.1317618 Eh
Nuclear Repulsion 283.47554408 Eh

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