GENERAL INFO

Title: asulam_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293604
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 1.753212
S1 N6 1.694970
S1 O2 1.447421
S1 O3 1.442723
O4 C15 1.419763
O4 C14 1.325543
O5 C14 1.199455
N6 C14 1.376181
N6 H19 1.010899
N7 C11 1.365329
N7 H21 1.003695
N7 H20 1.003654
C8 C10 1.390133
C8 C9 1.388236
C9 C12 1.378737
C9 H16 1.080678
C10 C13 1.377259
C10 H17 1.081734
C11 C13 1.402230
C11 C12 1.400862
C12 H25 1.083122
C13 H18 1.083098
C15 H24 1.089903
C15 H23 1.089749
C15 H22 1.086459

Total SCF energy

Value Units
Total Energy -1119.56417879 Eh
Nuclear Repulsion 1185.54818261 Eh
Electronic Energy -2305.11236140 Eh
One Electron Energy -3889.10253448 Eh
Two Electron Energy 1583.99017308 Eh
Potential Energy -2235.36774147 Eh
Kinetic Energy 1115.80356268 Eh
Virial Ratio 2.00337032
Dispersion correction -0.010843220 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.19345 6.83382 -2.35963
y 8.53689 -6.87408 1.66281
z -4.34385 3.94840 -0.39545
μ [Debye] 7.40583

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1119.56417879 Eh
Nuclear Repulsion 1185.54818261 Eh
Dispersion correction -0.010843220 Eh

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