GENERAL INFO

Title: Flonicamid_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348239
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H6F3N3O
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
F1 C10 1.333623
F2 C10 1.337497
F3 C10 1.335069
O4 C11 1.221166
N5 C15 1.438258
N5 H19 1.009565
N5 C11 1.340978
N6 C13 1.325741
N6 C14 1.324161
N7 C16 1.150476
C8 C12 1.383103
C8 C10 1.506198
C8 C9 1.394189
C9 C13 1.388848
C9 C11 1.494330
C12 C14 1.387058
C12 H17 1.080336
C13 H18 1.083499
C14 H20 1.082578
C15 H21 1.090364
C15 H22 1.088390
C15 C16 1.463234

Solvation input

CPCM Dielectric -0.04973779Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -885.70405880 Eh
Nuclear Repulsion 1117.09131047 Eh
Electronic Energy -2002.79536927 Eh
One Electron Energy -3432.48257865 Eh
Two Electron Energy 1429.68720938 Eh
Potential Energy -1768.12992069 Eh
Kinetic Energy 882.42586189 Eh
Virial Ratio 2.00371498
Dispersion correction -0.009217506 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.42203 -4.09929 -0.67727
y 14.37381 -11.34567 3.02814
z -0.79532 -0.61534 -1.41066
μ [Debye] 8.66388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.7040588 Eh
Final Single Point Energy -885.71327631
CPCM Dielectric -0.04973779 Eh
Nuclear Repulsion 1117.09131047 Eh
Dispersion correction -0.009217506 Eh

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