GENERAL INFO

Title: methasulfocarb_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400319
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 1.447454
S1 O4 1.447028
S1 C14 1.763019
S1 O3 1.636872
S2 C9 1.771509
S2 C15 1.796390
O3 C8 1.382561
O6 C15 1.214974
N7 H24 1.007011
N7 C16 1.446234
N7 C15 1.331051
C8 C10 1.386118
C8 C11 1.384772
C9 C12 1.391221
C9 C13 1.392241
C10 C12 1.385366
C10 H17 1.082193
C11 H18 1.082196
C11 C13 1.384926
C12 H19 1.081932
C13 H20 1.082049
C14 H21 1.089633
C14 H22 1.087711
C14 H23 1.088199
C16 H26 1.086398
C16 H27 1.089436
C16 H25 1.090753

Solvation input

CPCM Dielectric -0.03753926Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1501.73732065 Eh
Nuclear Repulsion 1363.59424277 Eh
Electronic Energy -2865.33156342 Eh
One Electron Energy -4771.58964065 Eh
Two Electron Energy 1906.25807723 Eh
Potential Energy -2998.98983432 Eh
Kinetic Energy 1497.25251367 Eh
Virial Ratio 2.00299536
Dispersion correction -0.011887418 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.45158 1.75353 3.20511
y -5.57303 5.57337 0.00034
z -7.55196 5.50317 -2.04879
μ [Debye] 9.66896

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73732065 Eh
Final Single Point Energy -1501.74920807
CPCM Dielectric -0.03753926 Eh
Nuclear Repulsion 1363.59424277 Eh
Dispersion correction -0.011887418 Eh

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