GENERAL INFO

Title: barban_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370162
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H9Cl2NO2
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 C9 1.733807
Cl2 C16 1.726906
O3 C13 1.368272
O3 C12 1.351293
O4 C12 1.207926
N5 H19 1.011702
N5 C6 1.396147
N5 C12 1.349467
C6 C8 1.396590
C6 C7 1.393567
C7 H17 1.077334
C7 C9 1.386897
C8 H18 1.083128
C8 C10 1.381734
C9 C11 1.382878
C10 C11 1.387857
C10 H20 1.081545
C11 H21 1.080785
C13 H22 1.082888
C13 C14 1.331636
C14 H25 1.084813
C14 C15 1.446843
C15 H24 1.084859
C15 C16 1.331131
C16 H23 1.082365

Solvation input

CPCM Dielectric -0.02729549Eh

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 -1550.26719662 Eh
Nuclear Repulsion 1120.44754593 Eh
Electronic Energy -2670.71474255 Eh
One Electron Energy -4351.98128068 Eh
Two Electron Energy 1681.26653813 Eh
Potential Energy -3096.55872592 Eh
Kinetic Energy 1546.29152930 Eh
Virial Ratio 2.00257110
Dispersion correction -0.008408957 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.28989 -3.02704 0.26285
y -11.04455 8.37522 -2.66933
z -0.05248 0.04188 -0.01060
μ [Debye] 6.81778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1550.26719662 Eh
Final Single Point Energy -1550.27560558
CPCM Dielectric -0.02729549 Eh
Nuclear Repulsion 1120.44754593 Eh
Dispersion correction -0.008408957 Eh

Report data Creative Commons License
This HTML file Creative Commons License