GENERAL INFO

Title: Flonicamid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348242
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 1.337609
F2 C10 1.337061
F3 C10 1.331660
O4 C11 1.218650
N5 C15 1.438840
N5 C11 1.342924
N5 H19 1.009969
N6 C13 1.324349
N6 C14 1.326084
N7 C16 1.151178
C8 C9 1.391491
C8 C12 1.384731
C8 C10 1.504405
C9 C13 1.389000
C9 C11 1.498758
C12 H17 1.080563
C12 C14 1.385152
C13 H18 1.083816
C14 H20 1.082501
C15 H22 1.089257
C15 C16 1.462634
C15 H21 1.088493

Solvation input

CPCM Dielectric -0.04638923Eh

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 -885.70220118 Eh
Nuclear Repulsion 1125.56613794 Eh
Electronic Energy -2011.26833911 Eh
One Electron Energy -3448.78603246 Eh
Two Electron Energy 1437.51769335 Eh
Potential Energy -1768.12643147 Eh
Kinetic Energy 882.42423029 Eh
Virial Ratio 2.00371473
Dispersion correction -0.009834840 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.77621 -1.89801 -1.12180
y 9.83495 -9.50867 0.32628
z 7.40119 -4.59007 2.81112
μ [Debye] 7.73780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.70220118 Eh
Final Single Point Energy -885.71203602
CPCM Dielectric -0.04638923 Eh
Nuclear Repulsion 1125.56613794 Eh
Dispersion correction -0.009834840 Eh

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