GENERAL INFO

Title: methasulfocarb_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400313
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 O4 1.447835
S1 O5 1.444465
S1 O3 1.626976
S1 C14 1.766625
S2 C9 1.766311
S2 C15 1.802326
O3 C8 1.390721
O6 C15 1.215034
N7 C15 1.332394
N7 H24 1.007952
N7 C16 1.447721
C8 C11 1.383930
C8 C10 1.385100
C9 C13 1.389669
C9 C12 1.390670
C10 H17 1.082295
C10 C12 1.384936
C11 C13 1.386188
C11 H18 1.081321
C12 H19 1.081485
C13 H20 1.081452
C14 H23 1.087047
C14 H22 1.089737
C14 H21 1.087533
C16 H26 1.089004
C16 H27 1.088871
C16 H25 1.084839

Solvation input

CPCM Dielectric -0.04768155Eh

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 -1501.74139976 Eh
Nuclear Repulsion 1356.08974974 Eh
Electronic Energy -2857.83114950 Eh
One Electron Energy -4757.91315530 Eh
Two Electron Energy 1900.08200581 Eh
Potential Energy -2998.99798931 Eh
Kinetic Energy 1497.25658955 Eh
Virial Ratio 2.00299535
Dispersion correction -0.011698808 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.00716 8.97607 -3.03109
y -8.40819 7.14100 -1.26719
z -2.30735 3.45133 1.14398
μ [Debye] 8.84238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.74139976 Eh
Final Single Point Energy -1501.75309857
CPCM Dielectric -0.04768155 Eh
Nuclear Repulsion 1356.08974974 Eh
Dispersion correction -0.011698808 Eh

Report data Creative Commons License
This HTML file Creative Commons License