GENERAL INFO

Title: methasulfocarb_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400310
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 1.445246
S1 O3 1.628809
S1 O4 1.448152
S1 C14 1.766366
S2 C9 1.765946
S2 C15 1.802860
O3 C8 1.390746
O6 C15 1.214936
N7 C15 1.332302
N7 H24 1.008293
N7 C16 1.447320
C8 C11 1.383747
C8 C10 1.385795
C9 C13 1.388801
C9 C12 1.391611
C10 H17 1.081367
C10 C12 1.383865
C11 C13 1.387277
C11 H18 1.082285
C12 H19 1.081713
C13 H20 1.081572
C14 H22 1.089650
C14 H21 1.088030
C14 H23 1.087367
C16 H27 1.089228
C16 H25 1.084614
C16 H26 1.087602

Solvation input

CPCM Dielectric -0.04896005Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1501.74093640 Eh
Nuclear Repulsion 1345.97753537 Eh
Electronic Energy -2847.71847177 Eh
One Electron Energy -4737.63588924 Eh
Two Electron Energy 1889.91741746 Eh
Potential Energy -2998.98841837 Eh
Kinetic Energy 1497.24748197 Eh
Virial Ratio 2.00300114
Dispersion correction -0.011606757 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.18362 9.02232 -2.16129
y 3.34311 -0.74992 2.59319
z -1.21873 1.97597 0.75725
μ [Debye] 8.79375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.7409364 Eh
Final Single Point Energy -1501.75254316
CPCM Dielectric -0.04896005 Eh
Nuclear Repulsion 1345.97753537 Eh
Dispersion correction -0.011606757 Eh

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