GENERAL INFO

Title: methasulfocarb_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400327
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 1.442756
S1 O4 1.447001
S1 O3 1.628371
S1 C14 1.768417
S2 C9 1.765161
S2 C15 1.810303
O3 C8 1.384763
O6 C15 1.210312
N7 C15 1.334894
N7 H24 1.008723
N7 C16 1.445603
C8 C11 1.384557
C8 C10 1.386304
C9 C13 1.389079
C9 C12 1.391040
C10 H17 1.082551
C10 C12 1.383349
C11 C13 1.387126
C11 H18 1.081421
C12 H19 1.081781
C13 H20 1.081846
C14 H23 1.088042
C14 H22 1.090212
C14 H21 1.088319
C16 H26 1.086076
C16 H27 1.090944
C16 H25 1.088480

Solvation input

CPCM Dielectric -0.03683128Eh

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 -1501.73865960 Eh
Nuclear Repulsion 1355.97288014 Eh
Electronic Energy -2857.71153973 Eh
One Electron Energy -4757.42610398 Eh
Two Electron Energy 1899.71456425 Eh
Potential Energy -2998.99586602 Eh
Kinetic Energy 1497.25720642 Eh
Virial Ratio 2.00299311
Dispersion correction -0.011703904 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.87588 9.64144 -3.23444
y -8.43222 7.30919 -1.12303
z -3.10372 3.57246 0.46874
μ [Debye] 8.78392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.7386596 Eh
Final Single Point Energy -1501.7503635
CPCM Dielectric -0.03683128 Eh
Nuclear Repulsion 1355.97288014 Eh
Dispersion correction -0.011703904 Eh

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