GENERAL INFO

Title: Butocarboxim_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387184
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 1.824787
S1 C10 1.805208
O2 N4 1.388180
O2 C11 1.357247
O3 C11 1.213047
N4 C7 1.274794
N5 H23 1.007460
N5 C11 1.335105
N5 C12 1.443891
C6 H13 1.091660
C6 C8 1.521711
C6 C7 1.499326
C7 C9 1.491575
C8 H14 1.089906
C8 H16 1.090189
C8 H15 1.089393
C9 H19 1.090054
C9 H18 1.091685
C9 H17 1.086848
C10 H20 1.088660
C10 H21 1.089002
C10 H22 1.089380
C12 H24 1.090018
C12 H25 1.089760
C12 H26 1.085637

Solvation input

CPCM Dielectric -0.03561370Eh

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 -933.38030149 Eh
Nuclear Repulsion 829.41081874 Eh
Electronic Energy -1762.79112023 Eh
One Electron Energy -2925.47185578 Eh
Two Electron Energy 1162.68073555 Eh
Potential Energy -1863.74360474 Eh
Kinetic Energy 930.36330324 Eh
Virial Ratio 2.00324282
Dispersion correction -0.009259450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.34348 0.38202 0.72551
y -3.46785 1.53381 -1.93404
z 1.75055 -0.65195 1.09860
μ [Debye] 5.94682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.38030149 Eh
Final Single Point Energy -933.38956094
CPCM Dielectric -0.0356137 Eh
Nuclear Repulsion 829.41081874 Eh
Dispersion correction -0.009259450 Eh

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