GENERAL INFO

Title: propanil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402687
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C11 1.721960
Cl2 C13 1.722219
O3 C7 1.216338
N4 C7 1.363080
N4 H16 1.009614
N4 C5 1.391807
C5 C8 1.395725
C5 C9 1.396834
C6 H15 1.094318
C6 H14 1.094336
C6 C10 1.515706
C6 C7 1.511442
C8 H17 1.083242
C8 C11 1.382770
C9 H18 1.076507
C9 C12 1.383649
C10 H20 1.090092
C10 H19 1.090111
C10 H21 1.090099
C11 C13 1.389265
C12 C13 1.384547
C12 H22 1.081728

Solvation input

CPCM Dielectric -0.02108927Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
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 -1398.85921756 Eh
Nuclear Repulsion 928.34343628 Eh
Electronic Energy -2327.20265384 Eh
One Electron Energy -3764.04367337 Eh
Two Electron Energy 1436.84101953 Eh
Potential Energy -2794.29123599 Eh
Kinetic Energy 1395.43201843 Eh
Virial Ratio 2.00245601
Dispersion correction -0.007859252 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.98160 34.63896 -1.34264
y -0.84486 -0.88528 -1.73015
z -0.59769 0.69919 0.10150
μ [Debye] 5.57251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.85921756 Eh
Final Single Point Energy -1398.86707681
CPCM Dielectric -0.02108927 Eh
Nuclear Repulsion 928.34343628 Eh
Dispersion correction -0.007859252 Eh

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