GENERAL INFO

Title: asulam_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293599
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10N2O4S
Calculation type: Single point
Method:

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 C8 1.743506
S1 N6 1.685775
S1 O3 1.452528
S1 O2 1.449062
O4 C15 1.428184
O4 C14 1.317653
O5 C14 1.205469
N6 C14 1.372124
N6 H19 1.014617
N7 C11 1.351540
N7 H21 1.006203
N7 H20 1.006028
C8 C9 1.394462
C8 C10 1.391615
C9 C12 1.375261
C9 H16 1.082945
C10 C13 1.377031
C10 H17 1.081524
C11 C12 1.408310
C11 C13 1.406067
C12 H25 1.083134
C13 H18 1.083136
C15 H22 1.089558
C15 H23 1.089410
C15 H24 1.086137

Solvation input

CPCM Dielectric -0.03929226Eh

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 -1119.58831908 Eh
Nuclear Repulsion 1190.67937602 Eh
Electronic Energy -2310.26769510 Eh
One Electron Energy -3899.96176276 Eh
Two Electron Energy 1589.69406766 Eh
Potential Energy -2235.33299959 Eh
Kinetic Energy 1115.74468051 Eh
Virial Ratio 2.00344491
Dispersion correction -0.011062712 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.76338 6.18401 -3.57937
y 9.46387 -7.58766 1.87620
z 0.05072 -0.38198 -0.33125
μ [Debye] 10.30659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1119.58831908 Eh
CPCM Dielectric -0.03929226 Eh
Nuclear Repulsion 1190.67937602 Eh
Dispersion correction -0.011062712 Eh

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