GENERAL INFO

Title: methasulfocarb_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400333
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 1.441267
S1 O5 1.435094
S1 O3 1.640152
S1 C14 1.780032
S2 C9 1.770964
S2 C15 1.806897
O3 C8 1.376204
O6 C15 1.202168
N7 H24 1.003846
N7 C16 1.444532
N7 C15 1.343158
C8 C11 1.388029
C8 C10 1.387741
C9 C13 1.392568
C9 C12 1.391933
C10 H17 1.082283
C10 C12 1.384787
C11 C13 1.385832
C11 H18 1.080200
C12 H19 1.081765
C13 H20 1.081760
C14 H23 1.088769
C14 H22 1.087768
C14 H21 1.086908
C16 H25 1.087534
C16 H26 1.091420
C16 H27 1.088553

Total SCF energy

Value Units
Total Energy -1501.71243275 Eh
Nuclear Repulsion 1355.68784107 Eh
Electronic Energy -2857.40027382 Eh
One Electron Energy -4755.14094297 Eh
Two Electron Energy 1897.74066915 Eh
Potential Energy -2999.00746887 Eh
Kinetic Energy 1497.29503612 Eh
Virial Ratio 2.00295025
Dispersion correction -0.012277387 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.88594 5.62229 0.73635
y 2.61807 -2.62909 -0.01102
z 4.34505 -3.26735 1.07770
μ [Debye] 3.31778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.71243275 Eh
Final Single Point Energy -1501.72471014
Nuclear Repulsion 1355.68784107 Eh
Dispersion correction -0.012277387 Eh

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