GENERAL INFO

Title: zoxamide_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/274157
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H16Cl3NO2
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C13 1.775361
Cl2 C18 1.733548
Cl3 C19 1.731225
O4 C10 1.204133
O5 C12 1.228435
N6 C7 1.456749
N6 C12 1.337773
N6 H26 1.009741
C7 C8 1.544187
C7 C10 1.534036
C7 C9 1.524802
C8 C11 1.519404
C8 H21 1.093537
C8 H22 1.092939
C9 H25 1.089894
C9 H24 1.089152
C9 H23 1.088214
C10 C13 1.515148
C11 H28 1.091105
C11 H29 1.089552
C11 H27 1.089434
C12 C14 1.491421
C13 H31 1.092336
C13 H30 1.085948
C14 C15 1.388367
C14 C16 1.387065
C15 C19 1.382149
C15 H32 1.081472
C16 C18 1.383452
C16 H33 1.080826
C17 C20 1.493418
C17 C19 1.396218
C17 C18 1.395864
C20 H34 1.090861
C20 H35 1.089800
C20 H36 1.085291

Solvation input

CPCM Dielectric -0.05095244Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2129.08043586 Eh
Nuclear Repulsion 1953.04668578 Eh
Electronic Energy -4082.12712164 Eh
One Electron Energy -6808.05042146 Eh
Two Electron Energy 2725.92329982 Eh
Potential Energy -4252.87084495 Eh
Kinetic Energy 2123.79040909 Eh
Virial Ratio 2.00249084
Dispersion correction -0.019567856 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.12484 23.62932 1.50447
y 10.89299 -7.58698 3.30601
z 18.16354 -15.69270 2.47084
μ [Debye] 11.16603

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2129.08043586 Eh
CPCM Dielectric -0.05095244 Eh
Nuclear Repulsion 1953.04668578 Eh
Dispersion correction -0.019567856 Eh

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