GENERAL INFO

Title: Butocarboxim_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387190
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 1.822953
S1 C10 1.804989
O2 C11 1.369500
O2 N4 1.375700
O3 C11 1.199018
N4 C7 1.271276
N5 H23 1.004667
N5 C12 1.440192
N5 C11 1.344010
C6 C7 1.499737
C6 H13 1.092370
C6 C8 1.523378
C7 C9 1.494680
C8 H14 1.089940
C8 H16 1.090155
C8 H15 1.089027
C9 H17 1.086969
C9 H18 1.091325
C9 H19 1.089136
C10 H21 1.088406
C10 H22 1.088427
C10 H20 1.089151
C12 H26 1.088835
C12 H25 1.091464
C12 H24 1.087435

Total SCF energy

Value Units
Total Energy -933.36699662 Eh
Nuclear Repulsion 835.02169430 Eh
Electronic Energy -1768.38869092 Eh
One Electron Energy -2935.69870499 Eh
Two Electron Energy 1167.31001407 Eh
Potential Energy -1863.79201921 Eh
Kinetic Energy 930.42502259 Eh
Virial Ratio 2.00316197
Dispersion correction -0.009526457 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.59437 2.58343 -1.01095
y 2.90634 -2.02806 0.87828
z -3.49416 2.64453 -0.84962
μ [Debye] 4.03117

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.36699662 Eh
Final Single Point Energy -933.37652308
Nuclear Repulsion 835.0216943 Eh
Dispersion correction -0.009526457 Eh

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