GENERAL INFO

Title: methasulfocarb_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400314
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 1.449248
S1 C14 1.766718
S1 O5 1.445778
S1 O3 1.627153
S2 C15 1.802925
S2 C9 1.766011
O3 C8 1.390850
O6 C15 1.214775
N7 C15 1.332772
N7 C16 1.447898
N7 H24 1.008469
C8 C11 1.386036
C8 C10 1.383776
C9 C12 1.389560
C9 C13 1.391289
C10 C12 1.387486
C10 H17 1.081230
C11 H18 1.082271
C11 C13 1.384040
C12 H19 1.081708
C13 H20 1.081700
C14 H23 1.087501
C14 H21 1.087899
C14 H22 1.089634
C16 H25 1.085573
C16 H27 1.090098
C16 H26 1.088292

Solvation input

CPCM Dielectric -0.04689172Eh

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 -1501.74077269 Eh
Nuclear Repulsion 1351.77999079 Eh
Electronic Energy -2853.52076348 Eh
One Electron Energy -4749.15756688 Eh
Two Electron Energy 1895.63680340 Eh
Potential Energy -2998.97049962 Eh
Kinetic Energy 1497.22972694 Eh
Virial Ratio 2.00301293
Dispersion correction -0.011665973 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.74914 9.46542 -3.28372
y -8.82675 8.02719 -0.79956
z 1.01504 0.29108 1.30612
μ [Debye] 9.20960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.74077269 Eh
Final Single Point Energy -1501.75243866
CPCM Dielectric -0.04689172 Eh
Nuclear Repulsion 1351.77999079 Eh
Dispersion correction -0.011665973 Eh

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