GENERAL INFO

Title: methasulfocarb_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400317
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 C14 1.765680
S1 O5 1.446714
S1 O3 1.634003
S1 O4 1.443475
S2 C9 1.771797
S2 C15 1.796054
O3 C8 1.383176
O6 C15 1.214932
N7 H24 1.007326
N7 C16 1.446651
N7 C15 1.330867
C8 C10 1.384795
C8 C11 1.384896
C9 C12 1.391508
C9 C13 1.392454
C10 C12 1.385305
C10 H17 1.082488
C11 H18 1.082278
C11 C13 1.385234
C12 H19 1.081877
C13 H20 1.082189
C14 H23 1.087891
C14 H22 1.087736
C14 H21 1.089994
C16 H26 1.090878
C16 H25 1.086388
C16 H27 1.087862

Solvation input

CPCM Dielectric -0.04014081Eh

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 -1501.73703159 Eh
Nuclear Repulsion 1359.62512885 Eh
Electronic Energy -2861.36216044 Eh
One Electron Energy -4763.38633711 Eh
Two Electron Energy 1902.02417667 Eh
Potential Energy -2998.99034411 Eh
Kinetic Energy 1497.25331252 Eh
Virial Ratio 2.00299463
Dispersion correction -0.011960759 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00798 2.58444 2.57645
y 6.97919 -6.19476 0.78443
z -0.87808 1.81518 0.93710
μ [Debye] 7.24818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73703159 Eh
Final Single Point Energy -1501.74899235
CPCM Dielectric -0.04014081 Eh
Nuclear Repulsion 1359.62512885 Eh
Dispersion correction -0.011960759 Eh

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