GENERAL INFO

Title: fluoroimide_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400346
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H4Cl2FNO2
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 C10 1.679339
Cl2 C11 1.679338
F3 C16 1.338863
O4 C8 1.197968
O5 C9 1.197967
N6 C7 1.417302
N6 C9 1.383488
N6 C8 1.383491
C7 C12 1.387755
C7 C13 1.387755
C8 C10 1.492552
C9 C11 1.492558
C10 C11 1.327896
C12 C14 1.385228
C12 H17 1.081858
C13 H18 1.081858
C13 C15 1.385226
C14 C16 1.381489
C14 H19 1.081704
C15 C16 1.381489
C15 H20 1.081703

Solvation input

CPCM Dielectric -0.02361090Eh

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 -1609.01120736 Eh
Nuclear Repulsion 1248.15228318 Eh
Electronic Energy -2857.16349053 Eh
One Electron Energy -4690.73871087 Eh
Two Electron Energy 1833.57522034 Eh
Potential Energy -3214.13413224 Eh
Kinetic Energy 1605.12292488 Eh
Virial Ratio 2.00242242
Dispersion correction -0.008885979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.79758 15.21311 0.41553
y 0.00022 -0.00025 -0.00003
z -0.00067 0.00069 0.00003
μ [Debye] 1.05618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1609.01120736 Eh
Final Single Point Energy -1609.02009334
CPCM Dielectric -0.0236109 Eh
Nuclear Repulsion 1248.15228318 Eh
Dispersion correction -0.008885979 Eh

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