GENERAL INFO

Title: bifenox_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291881
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 1.720773
Cl2 C21 1.728015
O3 C15 1.366300
O3 C10 1.350677
O4 C22 1.430837
O4 C16 1.315090
O5 C16 1.201510
O6 N8 1.211521
O7 N8 1.207383
N8 C11 1.443938
C9 C16 1.499256
C9 C11 1.393741
C9 C12 1.379800
C10 C12 1.391625
C10 C13 1.389931
C11 C14 1.386457
C12 H23 1.083026
C13 C14 1.380345
C13 H24 1.081704
C14 H25 1.080476
C15 C17 1.390347
C15 C18 1.383589
C17 C19 1.384828
C18 C20 1.385091
C18 H26 1.082662
C19 C21 1.386108
C19 H27 1.081437
C20 C21 1.385923
C20 H28 1.081418
C22 H30 1.090529
C22 H31 1.090379
C22 H29 1.086650

Solvation input

CPCM Dielectric -0.02828867Eh

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 -1890.21118323 Eh
Nuclear Repulsion 1983.69692572 Eh
Electronic Energy -3873.90810895 Eh
One Electron Energy -6536.78149569 Eh
Two Electron Energy 2662.87338674 Eh
Potential Energy -3775.35765075 Eh
Kinetic Energy 1885.14646752 Eh
Virial Ratio 2.00268664
Dispersion correction -0.015359385 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.64135 -19.02446 -2.38311
y -5.88889 5.63188 -0.25701
z -6.82452 6.85858 0.03406
μ [Debye] 6.09313

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1890.21118323 Eh
CPCM Dielectric -0.02828867 Eh
Nuclear Repulsion 1983.69692572 Eh
Dispersion correction -0.015359385 Eh

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