GENERAL INFO

Title: asulam_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293603
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 1.754067
S1 N6 1.694274
S1 O3 1.447240
S1 O2 1.442306
O4 C15 1.419819
O4 C14 1.325607
O5 C14 1.199561
N6 C14 1.375005
N6 H19 1.010467
N7 C11 1.365532
N7 H20 1.003639
N7 H21 1.003636
C8 C10 1.390188
C8 C9 1.387941
C9 C12 1.378882
C9 H16 1.080742
C10 C13 1.377216
C10 H17 1.081775
C11 C13 1.402411
C11 C12 1.400820
C12 H25 1.083095
C13 H18 1.083062
C15 H22 1.089747
C15 H23 1.089671
C15 H24 1.086224

Total SCF energy

Value Units
Total Energy -1119.56426476 Eh
Nuclear Repulsion 1187.01927322 Eh
Electronic Energy -2306.58353798 Eh
One Electron Energy -3892.02518003 Eh
Two Electron Energy 1585.44164206 Eh
Potential Energy -2235.36706617 Eh
Kinetic Energy 1115.80280141 Eh
Virial Ratio 2.00337108
Dispersion correction -0.010906795 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.19329 6.84976 -2.34353
y 9.77381 -8.09901 1.67480
z 0.11700 -0.42385 -0.30685
μ [Debye] 7.36300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1119.56426476 Eh
Nuclear Repulsion 1187.01927322 Eh
Dispersion correction -0.010906795 Eh

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