GENERAL INFO

Title: dichlofluanid_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400369
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 1.763045
Cl2 C18 1.752480
S3 N8 1.698479
S3 O7 1.441320
S3 O6 1.441896
S3 N9 1.653561
S4 N8 1.671030
S4 C18 1.811549
F5 C18 1.342349
N8 C10 1.427595
N9 C11 1.450789
N9 C12 1.453216
C10 C14 1.387553
C10 C13 1.387791
C11 H20 1.088941
C11 H19 1.093074
C11 H21 1.089201
C12 H22 1.089204
C12 H24 1.094026
C12 H23 1.085062
C13 H25 1.082298
C13 C15 1.384987
C14 H26 1.080718
C14 C16 1.386040
C15 C17 1.387851
C15 H27 1.081836
C16 C17 1.386704
C16 H28 1.081601
C17 H29 1.081891

Total SCF energy

Value Units
Total Energy -2426.22704195 Eh
Nuclear Repulsion 2140.37819477 Eh
Electronic Energy -4566.60523673 Eh
One Electron Energy -7601.69707091 Eh
Two Electron Energy 3035.09183418 Eh
Potential Energy -4846.74948518 Eh
Kinetic Energy 2420.52244322 Eh
Virial Ratio 2.00235676
Dispersion correction -0.017506731 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.10032 34.50159 -1.59874
y 6.99817 -7.27956 -0.28139
z 7.60127 -6.64252 0.95875
μ [Debye] 4.79205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2426.22704195 Eh
Final Single Point Energy -2426.24454868
Nuclear Repulsion 2140.37819477 Eh
Dispersion correction -0.017506731 Eh

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