GENERAL INFO

Title: methasulfocarb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400316
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 1.447577
S1 O5 1.446198
S1 O3 1.637162
S1 C14 1.762983
S2 C9 1.766038
S2 C15 1.807719
O3 C8 1.385545
O6 C15 1.210565
N7 H24 1.008287
N7 C15 1.333933
N7 C16 1.446988
C8 C11 1.384715
C8 C10 1.384908
C9 C13 1.389735
C9 C12 1.391322
C10 H17 1.082209
C10 C12 1.384542
C11 C13 1.386661
C11 H18 1.082602
C12 H19 1.081745
C13 H20 1.081906
C14 H23 1.088197
C14 H22 1.090036
C14 H21 1.087673
C16 H26 1.090263
C16 H27 1.089883
C16 H25 1.086340

Solvation input

CPCM Dielectric -0.03891638Eh

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 -1501.73742134 Eh
Nuclear Repulsion 1348.26299033 Eh
Electronic Energy -2850.00041167 Eh
One Electron Energy -4742.87314441 Eh
Two Electron Energy 1892.87273274 Eh
Potential Energy -2998.98284259 Eh
Kinetic Energy 1497.24542125 Eh
Virial Ratio 2.00300018
Dispersion correction -0.011186365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.32726 6.38787 -0.93940
y -6.17814 5.33310 -0.84505
z -1.61475 3.02067 1.40593
μ [Debye] 4.80474

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73742134 Eh
Final Single Point Energy -1501.7486077
CPCM Dielectric -0.03891638 Eh
Nuclear Repulsion 1348.26299033 Eh
Dispersion correction -0.011186365 Eh

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