GENERAL INFO

Title: Butocarboxim_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387191
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 1.805437
S1 C6 1.831462
O2 N4 1.375657
O2 C11 1.369965
O3 C11 1.198986
N4 C7 1.270171
N5 C12 1.440440
N5 H23 1.004806
N5 C11 1.344398
C6 C7 1.501784
C6 C8 1.517563
C6 H13 1.095039
C7 C9 1.496299
C8 H14 1.090276
C8 H16 1.088494
C8 H15 1.088385
C9 H17 1.087031
C9 H19 1.090627
C9 H18 1.089806
C10 H21 1.088210
C10 H22 1.088486
C10 H20 1.088750
C12 H26 1.088208
C12 H25 1.087637
C12 H24 1.091924

Total SCF energy

Value Units
Total Energy -933.36561061 Eh
Nuclear Repulsion 841.98396655 Eh
Electronic Energy -1775.34957716 Eh
One Electron Energy -2949.63523789 Eh
Two Electron Energy 1174.28566073 Eh
Potential Energy -1863.78152454 Eh
Kinetic Energy 930.41591393 Eh
Virial Ratio 2.00317030
Dispersion correction -0.009951354 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.01364 1.01389 -0.99975
y 0.33397 -0.50650 -0.17253
z 7.34528 -6.11772 1.22757
μ [Debye] 4.04792

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.36561061 Eh
Final Single Point Energy -933.37556197
Nuclear Repulsion 841.98396655 Eh
Dispersion correction -0.009951354 Eh

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