GENERAL INFO

Title: Butocarboxim_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387183
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 1.804647
S1 C6 1.832960
O2 C11 1.358089
O2 N4 1.390223
O3 C11 1.216843
N4 C7 1.272641
N5 H23 1.007397
N5 C12 1.444810
N5 C11 1.329587
C6 C7 1.500155
C6 C8 1.515747
C6 H13 1.093954
C7 C9 1.493300
C8 H14 1.090482
C8 H16 1.088871
C8 H15 1.088555
C9 H17 1.086882
C9 H19 1.091064
C9 H18 1.090425
C10 H21 1.088182
C10 H22 1.089237
C10 H20 1.088976
C12 H26 1.089847
C12 H25 1.085732
C12 H24 1.089827

Solvation input

CPCM Dielectric -0.03246721Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -933.37999685 Eh
Nuclear Repulsion 841.93925029 Eh
Electronic Energy -1775.31924714 Eh
One Electron Energy -2949.66833441 Eh
Two Electron Energy 1174.34908726 Eh
Potential Energy -1863.74456152 Eh
Kinetic Energy 930.36456467 Eh
Virial Ratio 2.00324113
Dispersion correction -0.009938746 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.19233 0.59364 -1.59868
y 0.76525 -0.86069 -0.09544
z 7.46197 -5.53278 1.92918
μ [Debye] 6.37309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.37999685 Eh
Final Single Point Energy -933.3899356
CPCM Dielectric -0.03246721 Eh
Nuclear Repulsion 841.93925029 Eh
Dispersion correction -0.009938746 Eh

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