GENERAL INFO

Title: methasulfocarb_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400341
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 1.435910
S1 O4 1.441767
S1 O3 1.636881
S1 C14 1.779951
S2 C15 1.812880
S2 C9 1.762696
O3 C8 1.378837
O6 C15 1.200474
N7 C15 1.348020
N7 H24 1.005804
N7 C16 1.442720
C8 C11 1.385899
C8 C10 1.387265
C9 C13 1.388867
C9 C12 1.389639
C10 H17 1.082180
C10 C12 1.382896
C11 C13 1.386077
C11 H18 1.080126
C12 H19 1.080371
C13 H20 1.081610
C14 H23 1.086869
C14 H22 1.088704
C14 H21 1.087898
C16 H25 1.090417
C16 H26 1.085588
C16 H27 1.090754

Total SCF energy

Value Units
Total Energy -1501.71415618 Eh
Nuclear Repulsion 1353.96326135 Eh
Electronic Energy -2855.67741753 Eh
One Electron Energy -4752.75493824 Eh
Two Electron Energy 1897.07752070 Eh
Potential Energy -2999.01446926 Eh
Kinetic Energy 1497.30031308 Eh
Virial Ratio 2.00294787
Dispersion correction -0.011618702 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.00771 10.65975 -2.34795
y -8.04331 7.34548 -0.69783
z -3.78729 3.69770 -0.08960
μ [Debye] 6.23019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.71415618 Eh
Final Single Point Energy -1501.72577488
Nuclear Repulsion 1353.96326135 Eh
Dispersion correction -0.011618702 Eh

Report data Creative Commons License
This HTML file Creative Commons License