GENERAL INFO

Title: methasulfocarb_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400308
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 1.449324
S1 O4 1.449309
S1 C14 1.760048
S1 O3 1.633859
S2 C9 1.765881
S2 C15 1.804018
O3 C8 1.391470
O6 C15 1.214773
N7 C16 1.447805
N7 H24 1.008345
N7 C15 1.332626
C8 C11 1.385292
C8 C10 1.383916
C9 C12 1.389294
C9 C13 1.390996
C10 C12 1.386942
C10 H17 1.081463
C11 H18 1.081623
C11 C13 1.384355
C12 H19 1.081665
C13 H20 1.081655
C14 H23 1.087485
C14 H21 1.087304
C14 H22 1.089356
C16 H25 1.090258
C16 H27 1.088051
C16 H26 1.085661

Solvation input

CPCM Dielectric -0.04802611Eh

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 -1501.73958908 Eh
Nuclear Repulsion 1352.91017235 Eh
Electronic Energy -2854.64976143 Eh
One Electron Energy -4752.55821040 Eh
Two Electron Energy 1897.90844898 Eh
Potential Energy -2998.99091171 Eh
Kinetic Energy 1497.25132263 Eh
Virial Ratio 2.00299767
Dispersion correction -0.011244093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.37991 5.02106 -0.35885
y 0.20529 -1.66531 -1.46002
z -3.30165 4.43557 1.13392
μ [Debye] 4.78656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73958908 Eh
Final Single Point Energy -1501.75083317
CPCM Dielectric -0.04802611 Eh
Nuclear Repulsion 1352.91017235 Eh
Dispersion correction -0.011244093 Eh

Report data Creative Commons License
This HTML file Creative Commons License