GENERAL INFO

Title: methasulfocarb_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400334
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 1.440984
S1 O4 1.441559
S1 C14 1.775516
S1 O3 1.642966
S2 C9 1.770634
S2 C15 1.806123
O3 C8 1.378073
O6 C15 1.202591
N7 H24 1.005172
N7 C16 1.443019
N7 C15 1.344497
C8 C10 1.386457
C8 C11 1.385793
C9 C12 1.391479
C9 C13 1.392530
C10 C12 1.385584
C10 H17 1.081459
C11 H18 1.081630
C11 C13 1.384234
C12 H19 1.081602
C13 H20 1.081735
C14 H21 1.087986
C14 H22 1.086561
C14 H23 1.086775
C16 H26 1.088576
C16 H27 1.085740
C16 H25 1.090953

Total SCF energy

Value Units
Total Energy -1501.71241869 Eh
Nuclear Repulsion 1361.39780839 Eh
Electronic Energy -2863.11022708 Eh
One Electron Energy -4767.03188554 Eh
Two Electron Energy 1903.92165846 Eh
Potential Energy -2999.01313361 Eh
Kinetic Energy 1497.30071493 Eh
Virial Ratio 2.00294644
Dispersion correction -0.011763646 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.52317 0.77247 2.29564
y -5.53115 5.46191 -0.06924
z -7.19855 5.81721 -1.38134
μ [Debye] 6.81224

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.71241869 Eh
Final Single Point Energy -1501.72418233
Nuclear Repulsion 1361.39780839 Eh
Dispersion correction -0.011763646 Eh

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