GENERAL INFO

Title: methasulfocarb_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400307
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 1.449259
S1 O3 1.635433
S1 C14 1.761897
S1 O4 1.449845
S2 C9 1.771763
S2 C15 1.789500
O3 C8 1.389230
O6 C15 1.219758
N7 C15 1.328898
N7 H24 1.007537
N7 C16 1.448005
C8 C11 1.385295
C8 C10 1.384262
C9 C13 1.391457
C9 C12 1.391941
C10 H17 1.081728
C10 C12 1.385047
C11 C13 1.386089
C11 H18 1.081795
C12 H19 1.081669
C13 H20 1.081665
C14 H22 1.087806
C14 H23 1.087536
C14 H21 1.089875
C16 H25 1.085633
C16 H27 1.089348
C16 H26 1.089977

Solvation input

CPCM Dielectric -0.04632577Eh

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 -1501.73907569 Eh
Nuclear Repulsion 1360.75702211 Eh
Electronic Energy -2862.49609780 Eh
One Electron Energy -4765.97522373 Eh
Two Electron Energy 1903.47912593 Eh
Potential Energy -2998.96894864 Eh
Kinetic Energy 1497.22987295 Eh
Virial Ratio 2.00301170
Dispersion correction -0.011858167 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.67532 1.77440 3.44972
y -6.80479 5.06847 -1.73632
z -4.79279 5.15961 0.36681
μ [Debye] 9.86072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73907569 Eh
Final Single Point Energy -1501.75093386
CPCM Dielectric -0.04632577 Eh
Nuclear Repulsion 1360.75702211 Eh
Dispersion correction -0.011858167 Eh

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