GENERAL INFO

Title: Flupyrimin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352745
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 1.734334
F2 C21 1.342239
F3 C21 1.335814
F4 C21 1.331034
O5 C20 1.230361
N6 C9 1.470103
N6 C12 1.350875
N6 C11 1.366572
N7 C20 1.318197
N7 C11 1.336119
N8 C19 1.311108
N8 C17 1.329803
C9 H23 1.088509
C9 H22 1.087343
C9 C10 1.501483
C10 C17 1.385804
C10 C14 1.389073
C11 C13 1.408202
C12 C15 1.362078
C12 H24 1.079690
C13 C16 1.370695
C13 H25 1.078167
C14 C18 1.382307
C14 H26 1.081891
C15 C16 1.398004
C15 H27 1.079144
C16 H29 1.081671
C17 H28 1.084618
C18 C19 1.385310
C18 H30 1.080253
C20 C21 1.535969

Solvation input

CPCM Dielectric -0.05215718Eh

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 -1500.16249314 Eh
Nuclear Repulsion 1836.75887186 Eh
Electronic Energy -3336.92136500 Eh
One Electron Energy -5711.71090841 Eh
Two Electron Energy 2374.78954342 Eh
Potential Energy -2995.74502356 Eh
Kinetic Energy 1495.58253042 Eh
Virial Ratio 2.00306233
Dispersion correction -0.015332299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.95777 17.08255 -3.87522
y 14.72997 -12.04496 2.68500
z 5.34732 -2.54314 2.80419
μ [Debye] 13.94288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1500.16249314 Eh
Final Single Point Energy -1500.17782543
CPCM Dielectric -0.05215718 Eh
Nuclear Repulsion 1836.75887186 Eh
Dispersion correction -0.015332299 Eh

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