GENERAL INFO

Title: isotianil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400635
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H5Cl2N3OS
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 C14 1.703125
Cl2 C17 1.703066
S3 N6 1.640570
S3 C9 1.713215
O4 C10 1.211828
N5 H19 1.010796
N5 C10 1.358336
N5 C8 1.393106
N6 C17 1.292175
N7 C18 1.152565
C8 C12 1.394122
C8 C11 1.407490
C9 C10 1.482954
C9 C14 1.366871
C11 C13 1.392268
C11 C18 1.425326
C12 C15 1.384874
C12 H20 1.076329
C13 C16 1.380168
C13 H21 1.081212
C14 C17 1.424746
C15 C16 1.386961
C15 H22 1.081738
C16 H23 1.080614

Total SCF energy

Value Units
Total Energy -1980.32141966 Eh
Nuclear Repulsion 1571.06158866 Eh
Electronic Energy -3551.38300832 Eh
One Electron Energy -5842.11636764 Eh
Two Electron Energy 2290.73335931 Eh
Potential Energy -3956.03519975 Eh
Kinetic Energy 1975.71378009 Eh
Virial Ratio 2.00233214
Dispersion correction -0.010530410 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.02462 -25.51505 1.50957
y -6.28461 5.87907 -0.40554
z 0.00600 -0.00259 0.00341
μ [Debye] 3.97308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1980.32141966 Eh
Final Single Point Energy -1980.33195007
Nuclear Repulsion 1571.06158866 Eh
Dispersion correction -0.010530410 Eh

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