GENERAL INFO

Title: methasulfocarb_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400338
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11NO4S2
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 O3 1.635262
S1 O4 1.441352
S1 O5 1.435906
S1 C14 1.779276
S2 C15 1.813333
S2 C9 1.763099
O3 C8 1.379687
O6 C15 1.199515
N7 C15 1.348293
N7 H24 1.005849
N7 C16 1.443122
C8 C10 1.386823
C8 C11 1.385944
C9 C13 1.389028
C9 C12 1.390418
C10 H17 1.080257
C10 C12 1.384490
C11 C13 1.385074
C11 H18 1.082255
C12 H19 1.080258
C13 H20 1.081572
C14 H21 1.088651
C14 H23 1.087518
C14 H22 1.086939
C16 H25 1.090301
C16 H26 1.085666
C16 H27 1.090842

Total SCF energy

Value Units
Total Energy -1501.71324199 Eh
Nuclear Repulsion 1345.04247487 Eh
Electronic Energy -2846.75571687 Eh
One Electron Energy -4734.91419469 Eh
Two Electron Energy 1888.15847782 Eh
Potential Energy -2999.01075889 Eh
Kinetic Energy 1497.29751690 Eh
Virial Ratio 2.00294913
Dispersion correction -0.011545989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.08224 10.22889 -1.85335
y 2.84895 -1.59365 1.25530
z 2.11347 -0.71009 1.40338
μ [Debye] 6.71543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.71324199 Eh
Final Single Point Energy -1501.72478798
Nuclear Repulsion 1345.04247487 Eh
Dispersion correction -0.011545989 Eh

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