GENERAL INFO

Title: Flupyrimin_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352740
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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
Cl1 C19 1.733474
F2 C21 1.333510
F3 C21 1.341770
F4 C21 1.332170
O5 C20 1.227751
N6 C9 1.469244
N6 C12 1.352211
N6 C11 1.367486
N7 C20 1.322335
N7 C11 1.334353
N8 C19 1.311556
N8 C17 1.328867
C9 H23 1.088606
C9 H22 1.086910
C9 C10 1.501963
C10 C17 1.386832
C10 C14 1.388504
C11 C13 1.410583
C12 C15 1.360983
C12 H24 1.079676
C13 C16 1.369283
C13 H25 1.077706
C14 C18 1.383026
C14 H26 1.081715
C15 C16 1.398878
C15 H27 1.079039
C16 H29 1.081656
C17 H28 1.084504
C18 C19 1.384911
C18 H30 1.080270
C20 C21 1.537570

Solvation input

CPCM Dielectric -0.04990335Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1500.16262035 Eh
Nuclear Repulsion 1821.56157532 Eh
Electronic Energy -3321.72419568 Eh
One Electron Energy -5681.20801266 Eh
Two Electron Energy 2359.48381699 Eh
Potential Energy -2995.74405668 Eh
Kinetic Energy 1495.58143633 Eh
Virial Ratio 2.00306315
Dispersion correction -0.014855715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.52904 16.06684 -3.46220
y 15.27547 -12.52517 2.75030
z 5.21483 -2.51156 2.70328
μ [Debye] 13.17297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1500.16262035 Eh
Final Single Point Energy -1500.17747607
CPCM Dielectric -0.04990335 Eh
Nuclear Repulsion 1821.56157532 Eh
Dispersion correction -0.014855715 Eh

Report data Creative Commons License
This HTML file Creative Commons License