GENERAL INFO

Title: dichlofluanid_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400353
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2FN2O2S2
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 C18 1.758032
Cl2 C18 1.764850
S3 N8 1.711863
S3 O6 1.446213
S3 N9 1.623957
S3 O7 1.449373
S4 N8 1.683191
S4 C18 1.806193
F5 C18 1.338623
N8 C10 1.432991
N9 C11 1.460902
N9 C12 1.457935
C10 C14 1.387831
C10 C13 1.390345
C11 H19 1.089562
C11 H20 1.088984
C11 H21 1.084753
C12 H23 1.088010
C12 H24 1.091430
C12 H22 1.085487
C13 C15 1.385980
C13 H25 1.082434
C14 C16 1.387685
C14 H26 1.081298
C15 C17 1.389235
C15 H27 1.081615
C16 C17 1.387358
C16 H28 1.081680
C17 H29 1.081982

Solvation input

CPCM Dielectric -0.02814058Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2426.24138078 Eh
Nuclear Repulsion 2143.52162776 Eh
Electronic Energy -4569.76300854 Eh
One Electron Energy -7608.17988977 Eh
Two Electron Energy 3038.41688122 Eh
Potential Energy -4846.72290663 Eh
Kinetic Energy 2420.48152585 Eh
Virial Ratio 2.00237963
Dispersion correction -0.018745229 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.34526 31.37505 -1.97021
y 2.62589 -4.03142 -1.40554
z -1.34330 -0.69429 -2.03759
μ [Debye] 8.04151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2426.24138078 Eh
Final Single Point Energy -2426.26012601
CPCM Dielectric -0.02814058 Eh
Nuclear Repulsion 2143.52162776 Eh
Dispersion correction -0.018745229 Eh

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