GENERAL INFO

Title: Diflovidazin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343107
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 1.728897
F2 C12 1.333524
F3 C13 1.334025
N4 C10 1.330458
N4 N6 1.295522
N5 C10 1.329392
N5 N7 1.294939
N6 C11 1.331647
N7 C11 1.331347
C8 C13 1.389335
C8 C12 1.389624
C8 C10 1.467455
C9 C14 1.395228
C9 C11 1.468482
C9 C15 1.394802
C12 C16 1.377695
C13 C17 1.378064
C14 C19 1.385712
C15 C20 1.383253
C15 H22 1.081760
C16 H23 1.081172
C16 C18 1.386825
C17 H24 1.081198
C17 C18 1.386712
C18 H25 1.080700
C19 H26 1.081192
C19 C21 1.385706
C20 C21 1.386896
C20 H27 1.080941
C21 H28 1.081390

Solvation input

CPCM Dielectric -0.02345893Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1416.60835728 Eh
Nuclear Repulsion 1666.10051012 Eh
Electronic Energy -3082.70886740 Eh
One Electron Energy -5251.15524836 Eh
Two Electron Energy 2168.44638096 Eh
Potential Energy -2828.92635552 Eh
Kinetic Energy 1412.31799824 Eh
Virial Ratio 2.00303781
Dispersion correction -0.011620792 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.48685 3.82515 0.33829
y -7.34172 6.65701 -0.68471
z -0.26484 0.21000 -0.05483
μ [Debye] 1.94623

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1416.60835728 Eh
Final Single Point Energy -1416.61997807
CPCM Dielectric -0.02345893 Eh
Nuclear Repulsion 1666.10051012 Eh
Dispersion correction -0.011620792 Eh

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