GENERAL INFO

Title: bifenox_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291871
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl2NO5
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 C17 1.720562
Cl2 C21 1.727915
O3 C15 1.370484
O3 C10 1.353035
O4 C22 1.432880
O4 C16 1.315026
O5 C16 1.203855
O6 N8 1.212858
O7 N8 1.208359
N8 C11 1.442196
C9 C16 1.498234
C9 C11 1.393900
C9 C12 1.379272
C10 C12 1.391864
C10 C13 1.389808
C11 C14 1.386514
C12 H23 1.082733
C13 C14 1.380170
C13 H24 1.081489
C14 H25 1.080239
C15 C17 1.389887
C15 C18 1.383139
C17 C19 1.384675
C18 C20 1.385176
C18 H26 1.082266
C19 C21 1.386058
C19 H27 1.081223
C20 C21 1.385836
C20 H28 1.081152
C22 H30 1.090013
C22 H31 1.089734
C22 H29 1.085972

Solvation input

CPCM Dielectric -0.03403329Eh

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 -1890.20364883 Eh
Nuclear Repulsion 1984.21944442 Eh
Electronic Energy -3874.42309325 Eh
One Electron Energy -6537.83179768 Eh
Two Electron Energy 2663.40870443 Eh
Potential Energy -3775.33569352 Eh
Kinetic Energy 1885.13204469 Eh
Virial Ratio 2.00269032
Dispersion correction -0.015371859 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.60760 -19.12902 -2.52142
y -5.89061 5.64402 -0.24659
z -6.82596 6.87709 0.05113
μ [Debye] 6.44084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1890.20364883 Eh
CPCM Dielectric -0.03403329 Eh
Nuclear Repulsion 1984.21944442 Eh
Dispersion correction -0.015371859 Eh

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