GENERAL INFO

Title: norflurazon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358075
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 1.081243
C2 C9 1.386592
C2 C3 1.388705
C3 C4 1.497800
C3 C5 1.389061
C4 F11 1.337836
C4 F12 1.336801
C4 F10 1.341667
C5 C6 1.385233
C5 H14 1.082062
C6 N15 1.424128
C6 C7 1.387616
C7 C9 1.384569
C7 H8 1.081073
C9 H13 1.081156
N15 C16 1.394787
N15 N21 1.326159
C16 C17 1.422897
C16 O22 1.227628
C17 Cl18 1.721347
C17 C19 1.379284
C19 N24 1.333263
C19 C20 1.437374
C20 H23 1.080689
C20 N21 1.284756
N24 H25 1.007360
N24 C26 1.446169
C26 H27 1.085307
C26 H28 1.090694
C26 H29 1.089931

Solvation input

CPCM Dielectric -0.03915483Eh

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 -1462.04174025 Eh
Nuclear Repulsion 1665.44166238 Eh
Electronic Energy -3127.48340263 Eh
One Electron Energy -5318.52347226 Eh
Two Electron Energy 2191.04006962 Eh
Potential Energy -2919.64006175 Eh
Kinetic Energy 1457.59832151 Eh
Virial Ratio 2.00304845
Dispersion correction -0.012133362 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.23593 16.83595 -2.39999
y -5.82022 3.46919 -2.35102
z -9.14624 7.64338 -1.50285
μ [Debye] 9.35500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1462.04174025 Eh
Final Single Point Energy -1462.05387361
CPCM Dielectric -0.03915483 Eh
Nuclear Repulsion 1665.44166238 Eh
Dispersion correction -0.012133362 Eh

Report data Creative Commons License
This HTML file Creative Commons License