GENERAL INFO

Title: Butocarboxim_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387185
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 C6 1.825518
S1 C10 1.805396
O2 C11 1.359089
O2 N4 1.386290
O3 C11 1.212444
N4 C7 1.271988
N5 H23 1.007775
N5 C12 1.443093
N5 C11 1.332254
C6 C7 1.499420
C6 H13 1.092187
C6 C8 1.521346
C7 C9 1.491727
C8 H14 1.090152
C8 H16 1.090776
C8 H15 1.089668
C9 H18 1.086966
C9 H19 1.091781
C9 H17 1.089765
C10 H21 1.089003
C10 H22 1.089541
C10 H20 1.089664
C12 H24 1.088681
C12 H26 1.091145
C12 H25 1.086384

Solvation input

CPCM Dielectric -0.02599678Eh

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 -933.38418222 Eh
Nuclear Repulsion 836.62337423 Eh
Electronic Energy -1770.00755645 Eh
One Electron Energy -2939.00488365 Eh
Two Electron Energy 1168.99732720 Eh
Potential Energy -1863.76780996 Eh
Kinetic Energy 930.38362775 Eh
Virial Ratio 2.00322507
Dispersion correction -0.009641783 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.83515 2.36333 -1.47182
y 3.27838 -1.90767 1.37071
z -3.09399 2.00329 -1.09070
μ [Debye] 5.81552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.38418222 Eh
Final Single Point Energy -933.393824
CPCM Dielectric -0.02599678 Eh
Nuclear Repulsion 836.62337423 Eh
Dispersion correction -0.009641783 Eh

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