GENERAL INFO

Title: bifenox_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291867
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 1.720409
Cl2 C21 1.728152
O3 C15 1.367346
O3 C10 1.353258
O4 C22 1.432910
O4 C16 1.315168
O5 C16 1.203737
O6 N8 1.208027
O7 N8 1.212744
N8 C11 1.443047
C9 C16 1.499440
C9 C11 1.391747
C9 C12 1.383578
C10 C12 1.391409
C10 C13 1.390576
C11 C14 1.388337
C12 H23 1.082612
C13 C14 1.376667
C13 H24 1.081389
C14 H25 1.080025
C15 C17 1.388215
C15 C18 1.386039
C17 C19 1.385998
C18 C20 1.383538
C18 H26 1.082468
C19 C21 1.384320
C19 H27 1.081051
C20 C21 1.386286
C20 H28 1.080681
C22 H31 1.089603
C22 H30 1.089120
C22 H29 1.085287

Solvation input

CPCM Dielectric -0.03465695Eh

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 -1890.20305782 Eh
Nuclear Repulsion 1987.54034712 Eh
Electronic Energy -3877.74340494 Eh
One Electron Energy -6544.26330540 Eh
Two Electron Energy 2666.51990046 Eh
Potential Energy -3775.33449935 Eh
Kinetic Energy 1885.13144153 Eh
Virial Ratio 2.00269033
Dispersion correction -0.015085430 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.44129 -17.31372 -1.87243
y -8.76259 8.70550 -0.05710
z -6.43222 4.69604 -1.73619
μ [Debye] 6.49210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1890.20305782 Eh
CPCM Dielectric -0.03465695 Eh
Nuclear Repulsion 1987.54034712 Eh
Dispersion correction -0.015085430 Eh

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