GENERAL INFO

Title: norflurazon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358076
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 1.081072
C2 C9 1.386654
C2 C3 1.387877
C3 C5 1.389709
C3 C4 1.497545
C4 F11 1.339809
C4 F12 1.340846
C4 F10 1.335134
C5 C6 1.384656
C5 H14 1.081714
C6 C7 1.388348
C6 N15 1.422758
C7 C9 1.383857
C7 H8 1.081924
C9 H13 1.081396
N15 N21 1.324827
N15 C16 1.397298
C16 O22 1.222262
C16 C17 1.426443
C17 C19 1.377589
C17 Cl18 1.721698
C19 N24 1.335036
C19 C20 1.438510
C20 N21 1.283945
C20 H23 1.081243
N24 H25 1.007254
N24 C26 1.444521
C26 H29 1.090941
C26 H28 1.091647
C26 H27 1.086039

Solvation input

CPCM Dielectric -0.03235942Eh

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 -1462.04599388 Eh
Nuclear Repulsion 1671.48360127 Eh
Electronic Energy -3133.52959515 Eh
One Electron Energy -5330.77139364 Eh
Two Electron Energy 2197.24179849 Eh
Potential Energy -2919.65576082 Eh
Kinetic Energy 1457.60976694 Eh
Virial Ratio 2.00304349
Dispersion correction -0.012160251 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.67865 22.01514 -3.66351
y 15.31160 -12.82856 2.48304
z -2.59913 2.84879 0.24966
μ [Debye] 11.26712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1462.04599388 Eh
Final Single Point Energy -1462.05815413
CPCM Dielectric -0.03235942 Eh
Nuclear Repulsion 1671.48360127 Eh
Dispersion correction -0.012160251 Eh

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