GENERAL INFO

Title: methasulfocarb_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400328
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 1.445484
S1 C14 1.766489
S1 O5 1.442317
S1 O3 1.630145
S2 C15 1.807549
S2 C9 1.765695
O3 C8 1.385048
O6 C15 1.210901
N7 C15 1.334066
N7 C16 1.446667
N7 H24 1.008133
C8 C11 1.386346
C8 C10 1.384347
C9 C12 1.389452
C9 C13 1.390926
C10 C12 1.386836
C10 H17 1.081538
C11 H18 1.082593
C11 C13 1.384339
C12 H19 1.081898
C13 H20 1.081896
C14 H23 1.087696
C14 H21 1.088208
C14 H22 1.090126
C16 H27 1.090699
C16 H25 1.086091
C16 H26 1.089630

Solvation input

CPCM Dielectric -0.03833861Eh

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 -1501.73968684 Eh
Nuclear Repulsion 1354.42766253 Eh
Electronic Energy -2856.16734937 Eh
One Electron Energy -4754.43915443 Eh
Two Electron Energy 1898.27180506 Eh
Potential Energy -2998.99817855 Eh
Kinetic Energy 1497.25849171 Eh
Virial Ratio 2.00299293
Dispersion correction -0.011671217 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.33044 9.36749 -2.96295
y -8.76512 7.97360 -0.79152
z 1.13403 0.15700 1.29103
μ [Debye] 8.45786

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73968684 Eh
Final Single Point Energy -1501.75135806
CPCM Dielectric -0.03833861 Eh
Nuclear Repulsion 1354.42766253 Eh
Dispersion correction -0.011671217 Eh

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