GENERAL INFO

Title: Butocarboxim_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387182
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 1.823190
S1 C10 1.804933
O2 C11 1.358296
O2 N4 1.390663
O3 C11 1.216762
N4 C7 1.274212
N5 H23 1.007407
N5 C12 1.444794
N5 C11 1.329490
C6 C7 1.498843
C6 H13 1.091735
C6 C8 1.521974
C7 C9 1.491275
C8 H15 1.089877
C8 H14 1.090220
C8 H16 1.089232
C9 H17 1.086684
C9 H18 1.091426
C9 H19 1.090013
C10 H22 1.088627
C10 H20 1.089021
C10 H21 1.089385
C12 H24 1.089110
C12 H26 1.090060
C12 H25 1.085700

Solvation input

CPCM Dielectric -0.03221887Eh

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 -933.38132726 Eh
Nuclear Repulsion 835.67834941 Eh
Electronic Energy -1769.05967667 Eh
One Electron Energy -2937.14176869 Eh
Two Electron Energy 1168.08209201 Eh
Potential Energy -1863.75233062 Eh
Kinetic Energy 930.37100336 Eh
Virial Ratio 2.00323562
Dispersion correction -0.009602013 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.72086 2.17402 -1.54684
y 3.26343 -1.77528 1.48815
z -2.96369 1.81034 -1.15335
μ [Debye] 6.19361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.38132726 Eh
Final Single Point Energy -933.39092927
CPCM Dielectric -0.03221887 Eh
Nuclear Repulsion 835.67834941 Eh
Dispersion correction -0.009602013 Eh

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