GENERAL INFO

Title: Butocarboxim_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387187
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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
S1 C10 1.805035
S1 C6 1.833018
O2 N4 1.385955
O2 C11 1.359131
O3 C11 1.212599
N4 C7 1.270824
N5 C12 1.443091
N5 H23 1.007444
N5 C11 1.331943
C6 C7 1.500963
C6 C8 1.516030
C6 H13 1.094160
C7 C9 1.494043
C8 H14 1.090966
C8 H16 1.089298
C8 H15 1.088757
C9 H17 1.087314
C9 H19 1.091351
C9 H18 1.090739
C10 H21 1.088539
C10 H22 1.089649
C10 H20 1.089607
C12 H26 1.089363
C12 H25 1.086851
C12 H24 1.091661

Solvation input

CPCM Dielectric -0.02618754Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -933.38329171 Eh
Nuclear Repulsion 842.15374862 Eh
Electronic Energy -1775.53704033 Eh
One Electron Energy -2950.07884968 Eh
Two Electron Energy 1174.54180935 Eh
Potential Energy -1863.75687392 Eh
Kinetic Energy 930.37358220 Eh
Virial Ratio 2.00323495
Dispersion correction -0.009943937 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.18867 0.70805 -1.48062
y 0.58989 -0.72151 -0.13162
z 7.55269 -5.73397 1.81871
μ [Debye] 5.97039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.38329171 Eh
Final Single Point Energy -933.39323565
CPCM Dielectric -0.02618754 Eh
Nuclear Repulsion 842.15374862 Eh
Dispersion correction -0.009943937 Eh

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