GENERAL INFO

Title: methasulfocarb_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400322
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 O3 1.629071
S1 O4 1.446876
S1 O5 1.442972
S1 C14 1.768867
S2 C9 1.766360
S2 C15 1.807753
O3 C8 1.384809
O6 C15 1.210630
N7 H24 1.008057
N7 C16 1.446593
N7 C15 1.334251
C8 C10 1.386377
C8 C11 1.384587
C9 C13 1.389348
C9 C12 1.391201
C10 H17 1.081385
C10 C12 1.384545
C11 C13 1.386528
C11 H18 1.082546
C12 H19 1.081838
C13 H20 1.081888
C14 H21 1.090429
C14 H23 1.088246
C14 H22 1.087724
C16 H26 1.089351
C16 H25 1.086251
C16 H27 1.090659

Solvation input

CPCM Dielectric -0.03931732Eh

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 -1501.73949853 Eh
Nuclear Repulsion 1344.63010083 Eh
Electronic Energy -2846.36959935 Eh
One Electron Energy -4734.76201293 Eh
Two Electron Energy 1888.39241358 Eh
Potential Energy -2998.98584219 Eh
Kinetic Energy 1497.24634367 Eh
Virial Ratio 2.00300095
Dispersion correction -0.011612478 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.58665 9.35380 -2.23286
y 2.84466 -1.35632 1.48834
z 1.52751 0.65880 2.18632
μ [Debye] 8.79799

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73949853 Eh
Final Single Point Energy -1501.751111
CPCM Dielectric -0.03931732 Eh
Nuclear Repulsion 1344.63010083 Eh
Dispersion correction -0.011612478 Eh

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