GENERAL INFO

Title: asulam_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357688
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10N2O4S
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 C8 1.754171
S1 O3 1.447354
S1 O2 1.442925
S1 N6 1.693786
O4 C15 1.420036
O4 C14 1.325243
O5 C14 1.199494
N6 C14 1.375816
N6 H19 1.010663
N7 H21 1.004021
N7 H20 1.003959
N7 C11 1.366803
C8 C9 1.390074
C8 C10 1.387771
C9 C12 1.377360
C9 H16 1.081735
C10 H17 1.080725
C10 C13 1.379007
C11 C12 1.402309
C11 C13 1.400524
C12 H25 1.083079
C13 H18 1.083120
C15 H23 1.089646
C15 H24 1.086148
C15 H22 1.089770

Total SCF energy

Value Units
Total Energy -1119.56441110 Eh
Nuclear Repulsion 1186.15296995 Eh
Electronic Energy -2305.71738106 Eh
One Electron Energy -3890.31864164 Eh
Two Electron Energy 1584.60126059 Eh
Potential Energy -2235.36605490 Eh
Kinetic Energy 1115.80164379 Eh
Virial Ratio 2.00337225
Dispersion correction -0.010863134 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.41721 6.90231 -2.51489
y 9.13448 -7.90085 1.23363
z 0.15263 -0.29842 -0.14579
μ [Debye] 7.12963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1119.5644111 Eh
Final Single Point Energy -1119.57527424
Nuclear Repulsion 1186.15296995 Eh
Dispersion correction -0.010863134 Eh

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