GENERAL INFO

Title: norflurazon_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358074
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 1.082031
C2 C9 1.384149
C2 C3 1.390860
C3 C5 1.386935
C3 C4 1.497239
C4 F10 1.337774
C4 F11 1.335710
C4 F12 1.342077
C5 C6 1.387804
C5 H14 1.080296
C6 C7 1.386319
C6 N15 1.423985
C7 C9 1.386166
C7 H8 1.081651
C9 H13 1.081187
N15 C16 1.395514
N15 N21 1.326633
C16 O22 1.227419
C16 C17 1.422984
C17 Cl18 1.721090
C17 C19 1.378450
C19 C20 1.436961
C19 N24 1.333548
C20 H23 1.080719
C20 N21 1.284642
N24 H25 1.007535
N24 C26 1.445854
C26 H27 1.085305
C26 H28 1.089769
C26 H29 1.090691

Solvation input

CPCM Dielectric -0.03978310Eh

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 -1462.04155516 Eh
Nuclear Repulsion 1670.64596850 Eh
Electronic Energy -3132.68752366 Eh
One Electron Energy -5329.20762686 Eh
Two Electron Energy 2196.52010320 Eh
Potential Energy -2919.64605012 Eh
Kinetic Energy 1457.60449496 Eh
Virial Ratio 2.00304408
Dispersion correction -0.012139190 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.57017 20.12390 -3.44627
y -3.16685 1.96895 -1.19790
z -18.71793 15.66317 -3.05476
μ [Debye] 12.09513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1462.04155516 Eh
Final Single Point Energy -1462.05369435
CPCM Dielectric -0.0397831 Eh
Nuclear Repulsion 1670.6459685 Eh
Dispersion correction -0.012139190 Eh

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