GENERAL INFO

Title: norflurazon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358073
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H9ClF3N3O
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
H1 C2 1.080808
C2 C9 1.386615
C2 C3 1.387715
C3 C5 1.389599
C3 C4 1.496406
C4 F11 1.340086
C4 F12 1.340313
C4 F10 1.334314
C5 C6 1.384099
C5 H14 1.081879
C6 C7 1.387859
C6 N15 1.423919
C7 C9 1.384235
C7 H8 1.081614
C9 H13 1.080879
N15 N21 1.325708
N15 C16 1.394326
C16 O22 1.227306
C16 C17 1.422717
C17 Cl18 1.721634
C17 C19 1.378659
C19 N24 1.333672
C19 C20 1.437246
C20 N21 1.284738
C20 H23 1.080638
N24 H25 1.007105
N24 C26 1.446250
C26 H29 1.089669
C26 H28 1.090764
C26 H27 1.085267

Solvation input

CPCM Dielectric -0.04062312Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
N 1.8900
Cl 2.3800
O 1.5200

Total SCF energy

Value Units
Total Energy -1462.04169022 Eh
Nuclear Repulsion 1671.84288918 Eh
Electronic Energy -3133.88457940 Eh
One Electron Energy -5331.61385828 Eh
Two Electron Energy 2197.72927888 Eh
Potential Energy -2919.65937588 Eh
Kinetic Energy 1457.61768566 Eh
Virial Ratio 2.00303509
Dispersion correction -0.012188524 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.60070 21.77031 -3.83039
y 15.15222 -12.50810 2.64412
z -2.55292 2.88069 0.32777
μ [Debye] 11.85980

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1462.04169022 Eh
Final Single Point Energy -1462.05387874
CPCM Dielectric -0.04062312 Eh
Nuclear Repulsion 1671.84288918 Eh
Dispersion correction -0.012188524 Eh

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