GENERAL INFO

Title: norflurazon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358078
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 1.081580
C2 C9 1.386071
C2 C3 1.388858
C3 C4 1.497711
C3 C5 1.388098
C4 F11 1.337134
C4 F12 1.336784
C4 F10 1.341319
C5 C6 1.386440
C5 H14 1.081961
C6 N15 1.422938
C6 C7 1.387995
C7 C9 1.385051
C7 H8 1.080549
C9 H13 1.081518
N15 C16 1.398284
N15 N21 1.325210
C16 C17 1.426780
C16 O22 1.222402
C17 Cl18 1.721729
C17 C19 1.377748
C19 N24 1.334613
C19 C20 1.438370
C20 H23 1.081150
C20 N21 1.283495
N24 H25 1.007286
N24 C26 1.444541
C26 H27 1.086068
C26 H28 1.091582
C26 H29 1.090815

Solvation input

CPCM Dielectric -0.03080057Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
N 1.8900
Cl 2.3800
O 1.6280

Total SCF energy

Value Units
Total Energy -1462.04586057 Eh
Nuclear Repulsion 1665.39762379 Eh
Electronic Energy -3127.44348436 Eh
One Electron Energy -5318.31296966 Eh
Two Electron Energy 2190.86948530 Eh
Potential Energy -2919.65190190 Eh
Kinetic Energy 1457.60604133 Eh
Virial Ratio 2.00304597
Dispersion correction -0.012087341 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.78884 16.52828 -2.26056
y -5.73203 3.53868 -2.19334
z -8.10645 6.85822 -1.24824
μ [Debye] 8.61178

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1462.04586057 Eh
Final Single Point Energy -1462.05794791
CPCM Dielectric -0.03080057 Eh
Nuclear Repulsion 1665.39762379 Eh
Dispersion correction -0.012087341 Eh

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