GENERAL INFO

Title: methasulfocarb_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400324
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 1.442276
S1 O5 1.445804
S1 O3 1.631182
S1 C14 1.766235
S2 C15 1.807066
S2 C9 1.766843
O3 C8 1.385192
O6 C15 1.210711
N7 C15 1.334941
N7 H24 1.008184
N7 C16 1.446926
C8 C11 1.384793
C8 C10 1.386201
C9 C13 1.390122
C9 C12 1.390582
C10 H17 1.082591
C10 C12 1.385164
C11 C13 1.386543
C11 H18 1.081665
C12 H19 1.081831
C13 H20 1.081881
C14 H23 1.090207
C14 H21 1.087920
C14 H22 1.087507
C16 H27 1.086101
C16 H26 1.088610
C16 H25 1.090675

Solvation input

CPCM Dielectric -0.03891414Eh

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 -1501.73975952 Eh
Nuclear Repulsion 1350.78639721 Eh
Electronic Energy -2852.52615673 Eh
One Electron Energy -4747.22712063 Eh
Two Electron Energy 1894.70096390 Eh
Potential Energy -2998.98785341 Eh
Kinetic Energy 1497.24809389 Eh
Virial Ratio 2.00299995
Dispersion correction -0.011570097 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.67582 9.00788 -2.66795
y -6.79664 5.23255 -1.56410
z 5.24745 -5.70972 -0.46227
μ [Debye] 7.94816

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73975952 Eh
Final Single Point Energy -1501.75132961
CPCM Dielectric -0.03891414 Eh
Nuclear Repulsion 1350.78639721 Eh
Dispersion correction -0.011570097 Eh

Report data Creative Commons License
This HTML file Creative Commons License