GENERAL INFO

Title: methasulfocarb_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400311
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 O3 1.628906
S1 O5 1.448250
S1 O4 1.444986
S1 C14 1.766521
S2 C9 1.764957
S2 C15 1.805246
O3 C8 1.390675
O6 C15 1.214277
N7 C15 1.333422
N7 H24 1.009251
N7 C16 1.446903
C8 C11 1.383672
C8 C10 1.385785
C9 C13 1.390295
C9 C12 1.391501
C10 H17 1.082434
C10 C12 1.384907
C11 C13 1.386461
C11 H18 1.081377
C12 H19 1.081496
C13 H20 1.081561
C14 H23 1.089992
C14 H21 1.088075
C14 H22 1.087327
C16 H27 1.089462
C16 H25 1.088250
C16 H26 1.085121

Solvation input

CPCM Dielectric -0.04744207Eh

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 -1501.73990862 Eh
Nuclear Repulsion 1343.14619206 Eh
Electronic Energy -2844.88610068 Eh
One Electron Energy -4731.88946050 Eh
Two Electron Energy 1887.00335982 Eh
Potential Energy -2998.97400801 Eh
Kinetic Energy 1497.23409939 Eh
Virial Ratio 2.00300942
Dispersion correction -0.011490148 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.37462 9.79877 -2.57585
y -5.50648 4.78575 -0.72073
z 3.38620 -1.17521 2.21098
μ [Debye] 8.82077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.73990862 Eh
Final Single Point Energy -1501.75139877
CPCM Dielectric -0.04744207 Eh
Nuclear Repulsion 1343.14619206 Eh
Dispersion correction -0.011490148 Eh

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