GENERAL INFO

Title: methasulfocarb_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400326
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 1.442885
S1 O4 1.446424
S1 C14 1.768178
S1 O3 1.629865
S2 C15 1.809291
S2 C9 1.765972
O3 C8 1.384930
O6 C15 1.210445
N7 C15 1.335201
N7 C16 1.445779
N7 H24 1.008914
C8 C10 1.384516
C8 C11 1.386498
C9 C12 1.389188
C9 C13 1.390723
C10 C12 1.387083
C10 H17 1.081228
C11 H18 1.082488
C11 C13 1.383942
C12 H19 1.081732
C13 H20 1.081763
C14 H23 1.087918
C14 H22 1.087495
C14 H21 1.090152
C16 H26 1.090605
C16 H25 1.085925
C16 H27 1.088844

Solvation input

CPCM Dielectric -0.03716228Eh

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 -1501.73857188 Eh
Nuclear Repulsion 1354.26753422 Eh
Electronic Energy -2856.00610609 Eh
One Electron Energy -4754.00036653 Eh
Two Electron Energy 1897.99426044 Eh
Potential Energy -2998.99130522 Eh
Kinetic Energy 1497.25273334 Eh
Virial Ratio 2.00299605
Dispersion correction -0.011680301 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.96523 9.75848 -3.20676
y -8.26545 7.76290 -0.50254
z 2.89400 -1.73268 1.16132
μ [Debye] 8.76257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73857188 Eh
Final Single Point Energy -1501.75025218
CPCM Dielectric -0.03716228 Eh
Nuclear Repulsion 1354.26753422 Eh
Dispersion correction -0.011680301 Eh

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