GENERAL INFO

Title: bifenox_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291880
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 1.720712
Cl2 C21 1.727602
O3 C15 1.366621
O3 C10 1.351448
O4 C22 1.431485
O4 C16 1.315445
O5 C16 1.201565
O6 N8 1.211507
O7 N8 1.207444
N8 C11 1.444451
C9 C16 1.499943
C9 C11 1.393805
C9 C12 1.380372
C10 C12 1.392047
C10 C13 1.389631
C11 C14 1.386434
C12 H23 1.083088
C13 C14 1.380409
C13 H24 1.081895
C14 H25 1.080532
C15 C17 1.390603
C15 C18 1.383659
C17 C19 1.384986
C18 C20 1.384917
C18 H26 1.082385
C19 C21 1.385900
C19 H27 1.081548
C20 C21 1.385645
C20 H28 1.081183
C22 H29 1.090026
C22 H30 1.089949
C22 H31 1.086292

Solvation input

CPCM Dielectric -0.02843310Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1890.21118576 Eh
Nuclear Repulsion 1981.89794510 Eh
Electronic Energy -3872.10913086 Eh
One Electron Energy -6533.28047262 Eh
Two Electron Energy 2661.17134176 Eh
Potential Energy -3775.35167299 Eh
Kinetic Energy 1885.14048724 Eh
Virial Ratio 2.00268983
Dispersion correction -0.015355949 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.45718 -19.52764 -2.07047
y -6.68439 6.92894 0.24455
z 11.39475 -9.46585 1.92890
μ [Debye] 7.21946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1890.21118576 Eh
CPCM Dielectric -0.0284331 Eh
Nuclear Repulsion 1981.8979451 Eh
Dispersion correction -0.015355949 Eh

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