GENERAL INFO

Title: methasulfocarb_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400312
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 O5 1.445514
S1 O4 1.448611
S1 C14 1.767344
S1 O3 1.628214
S2 C15 1.805479
S2 C9 1.765777
O3 C8 1.390826
O6 C15 1.214496
N7 C15 1.333247
N7 C16 1.447344
N7 H24 1.009200
C8 C10 1.384083
C8 C11 1.386065
C9 C12 1.389293
C9 C13 1.390965
C10 C12 1.387318
C10 H17 1.081071
C11 H18 1.082200
C11 C13 1.384012
C12 H19 1.081557
C13 H20 1.081558
C14 H23 1.087886
C14 H22 1.087365
C14 H21 1.089871
C16 H26 1.089698
C16 H25 1.085248
C16 H27 1.087868

Solvation input

CPCM Dielectric -0.04569502Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1501.73971113 Eh
Nuclear Repulsion 1354.43036669 Eh
Electronic Energy -2856.17007782 Eh
One Electron Energy -4754.43684603 Eh
Two Electron Energy 1898.26676821 Eh
Potential Energy -2998.97392699 Eh
Kinetic Energy 1497.23421586 Eh
Virial Ratio 2.00300921
Dispersion correction -0.011698227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.98973 9.57538 -3.41435
y -8.25045 7.80284 -0.44761
z 2.94099 -1.69654 1.24446
μ [Debye] 9.30687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73971113 Eh
Final Single Point Energy -1501.75140935
CPCM Dielectric -0.04569502 Eh
Nuclear Repulsion 1354.43036669 Eh
Dispersion correction -0.011698227 Eh

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