GENERAL INFO

Title: methasulfocarb_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400336
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 C14 1.774790
S1 O4 1.441132
S1 O5 1.441724
S1 O3 1.645065
S2 C9 1.770399
S2 C15 1.807900
O3 C8 1.380368
O6 C15 1.202423
N7 H24 1.004589
N7 C16 1.443982
N7 C15 1.343787
C8 C11 1.384563
C8 C10 1.385562
C9 C12 1.391502
C9 C13 1.392523
C10 C12 1.385197
C10 H17 1.081651
C11 H18 1.081578
C11 C13 1.384242
C12 H19 1.081481
C13 H20 1.081758
C14 H21 1.086472
C14 H22 1.086856
C14 H23 1.088309
C16 H26 1.091597
C16 H25 1.087432
C16 H27 1.087121

Total SCF energy

Value Units
Total Energy -1501.71231672 Eh
Nuclear Repulsion 1373.02329281 Eh
Electronic Energy -2874.73560953 Eh
One Electron Energy -4790.34294919 Eh
Two Electron Energy 1915.60733966 Eh
Potential Energy -2999.02736992 Eh
Kinetic Energy 1497.31505320 Eh
Virial Ratio 2.00293677
Dispersion correction -0.012104169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.81256 -0.28965 2.52292
y -0.23346 0.95044 0.71697
z -8.41693 7.64539 -0.77154
μ [Debye] 6.94913

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1501.71231672 Eh
Final Single Point Energy -1501.72442089
Nuclear Repulsion 1373.02329281 Eh
Dispersion correction -0.012104169 Eh

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