GENERAL INFO

Title: Diflovidazin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343110
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF2N4
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 C14 1.729594
F2 C12 1.333124
F3 C13 1.332421
N4 C10 1.330922
N4 N6 1.293260
N5 C10 1.330513
N5 N7 1.293525
N6 C11 1.331481
N7 C11 1.331029
C8 C13 1.393054
C8 C12 1.393225
C8 C10 1.466593
C9 C14 1.397009
C9 C11 1.468432
C9 C15 1.396159
C12 C16 1.378191
C13 C17 1.378488
C14 C19 1.386168
C15 C20 1.382967
C15 H22 1.082034
C16 H23 1.081609
C16 C18 1.386166
C17 C18 1.386344
C17 H24 1.081709
C18 H25 1.081376
C19 H26 1.081536
C19 C21 1.385472
C20 H27 1.081580
C20 C21 1.386834
C21 H28 1.081961

Solvation input

CPCM Dielectric -0.02052748Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1416.61148408 Eh
Nuclear Repulsion 1665.13333112 Eh
Electronic Energy -3081.74481520 Eh
One Electron Energy -5249.25255339 Eh
Two Electron Energy 2167.50773819 Eh
Potential Energy -2828.92202616 Eh
Kinetic Energy 1412.31054208 Eh
Virial Ratio 2.00304532
Dispersion correction -0.011472870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.70701 4.05699 0.34998
y -6.13155 5.59591 -0.53563
z 3.54082 -3.29002 0.25080
μ [Debye] 1.74681

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1416.61148408 Eh
Final Single Point Energy -1416.62295695
CPCM Dielectric -0.02052748 Eh
Nuclear Repulsion 1665.13333112 Eh
Dispersion correction -0.011472870 Eh

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