GENERAL INFO

Title: methasulfocarb_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400321
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 1.447956
S1 O4 1.448080
S1 C14 1.762158
S1 O3 1.634040
S2 C9 1.766332
S2 C15 1.808617
O3 C8 1.386848
O6 C15 1.210341
N7 C16 1.446356
N7 H24 1.008327
N7 C15 1.335245
C8 C11 1.385499
C8 C10 1.384316
C9 C12 1.389385
C9 C13 1.390846
C10 C12 1.386752
C10 H17 1.081803
C11 H18 1.081949
C11 C13 1.384480
C12 H19 1.081922
C13 H20 1.081884
C14 H23 1.087886
C14 H21 1.087802
C14 H22 1.089596
C16 H25 1.091594
C16 H27 1.088321
C16 H26 1.086916

Solvation input

CPCM Dielectric -0.03898390Eh

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 -1501.73839583 Eh
Nuclear Repulsion 1351.80987166 Eh
Electronic Energy -2853.54826749 Eh
One Electron Energy -4750.14539619 Eh
Two Electron Energy 1896.59712870 Eh
Potential Energy -2998.99326249 Eh
Kinetic Energy 1497.25486666 Eh
Virial Ratio 2.00299450
Dispersion correction -0.011223878 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.43624 5.11727 -0.31897
y 0.32165 -1.64701 -1.32536
z -2.97945 4.08228 1.10283
μ [Debye] 4.45690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73839583 Eh
Final Single Point Energy -1501.74961971
CPCM Dielectric -0.0389839 Eh
Nuclear Repulsion 1351.80987166 Eh
Dispersion correction -0.011223878 Eh

Report data Creative Commons License
This HTML file Creative Commons License