GENERAL INFO

Title: methasulfocarb_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400331
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 O4 1.436094
S1 O5 1.441107
S1 C14 1.780311
S1 O3 1.638403
S2 C15 1.813322
S2 C9 1.763465
O3 C8 1.379590
O6 C15 1.200281
N7 C15 1.346709
N7 C16 1.444425
N7 H24 1.005031
C8 C10 1.385607
C8 C11 1.387397
C9 C12 1.388903
C9 C13 1.389310
C10 C12 1.385892
C10 H17 1.080335
C11 H18 1.082249
C11 C13 1.383461
C12 H19 1.081494
C13 H20 1.080664
C14 H23 1.087856
C14 H21 1.086843
C14 H22 1.088656
C16 H25 1.087258
C16 H26 1.087115
C16 H27 1.091235

Total SCF energy

Value Units
Total Energy -1501.71407291 Eh
Nuclear Repulsion 1355.67748774 Eh
Electronic Energy -2857.39156066 Eh
One Electron Energy -4756.23802767 Eh
Two Electron Energy 1898.84646701 Eh
Potential Energy -2999.01177803 Eh
Kinetic Energy 1497.29770512 Eh
Virial Ratio 2.00294956
Dispersion correction -0.011704471 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.71942 10.41570 -2.30372
y -5.84946 5.76098 -0.08847
z -6.40206 5.65297 -0.74908
μ [Debye] 6.16147

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.71407291 Eh
Final Single Point Energy -1501.72577739
Nuclear Repulsion 1355.67748774 Eh
Dispersion correction -0.011704471 Eh

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