GENERAL INFO

Title: methasulfocarb_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400306
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 1.761713
S1 O4 1.449321
S1 O5 1.449427
S1 O3 1.632161
S2 C9 1.772358
S2 C15 1.790112
O3 C8 1.390658
O6 C15 1.219676
N7 H24 1.007434
N7 C16 1.447827
N7 C15 1.328644
C8 C10 1.384501
C8 C11 1.384865
C9 C13 1.391538
C9 C12 1.391879
C10 H17 1.081511
C10 C12 1.385372
C11 C13 1.385589
C11 H18 1.081363
C12 H19 1.081669
C13 H20 1.081660
C14 H22 1.089275
C14 H21 1.087599
C14 H23 1.087541
C16 H27 1.085230
C16 H25 1.088860
C16 H26 1.089285

Solvation input

CPCM Dielectric -0.04594597Eh

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 -1501.73991531 Eh
Nuclear Repulsion 1364.11203253 Eh
Electronic Energy -2865.85194784 Eh
One Electron Energy -4772.76817249 Eh
Two Electron Energy 1906.91622465 Eh
Potential Energy -2998.98743000 Eh
Kinetic Energy 1497.24751469 Eh
Virial Ratio 2.00300044
Dispersion correction -0.011900575 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.67738 1.22776 3.90515
y 3.15077 -3.45155 -0.30078
z 5.56892 -5.26079 0.30813
μ [Debye] 9.98625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73991531 Eh
Final Single Point Energy -1501.75181588
CPCM Dielectric -0.04594597 Eh
Nuclear Repulsion 1364.11203253 Eh
Dispersion correction -0.011900575 Eh

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