GENERAL INFO

Title: OMETHOATE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285567
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H13NO4PS
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
S1 P2 2.078182
S1 C8 1.822160
P2 O3 1.556657
P2 O4 1.551558
P2 O5 1.486840
O3 C10 1.443938
O4 C11 1.449335
O6 C9 1.272232
O6 H25 1.043764
N7 C12 1.461199
N7 C9 1.304290
N7 H15 1.005960
C8 C9 1.503567
C8 H14 1.089774
C8 H13 1.088047
C10 H17 1.089033
C10 H16 1.087684
C10 H18 1.084617
C11 H19 1.088319
C11 H20 1.087719
C11 H21 1.084402
C12 H23 1.087967
C12 H22 1.087816
C12 H24 1.085157

Total SCF energy

Value Units
Total Energy -1293.53848549 Eh
Nuclear Repulsion 1061.20349936 Eh
Electronic Energy -2354.74198485 Eh
One Electron Energy -3872.20846122 Eh
Two Electron Energy 1517.46647637 Eh
Potential Energy -2583.42534266 Eh
Kinetic Energy 1289.88685717 Eh
Virial Ratio 2.00283097
Dispersion correction -0.009177363 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.42431 -4.22541 2.19891
y 2.22772 -2.52021 -0.29250
z -4.00053 4.21771 0.21718
μ [Debye] 5.66536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.53848549 Eh
Final Single Point Energy -1293.54767434
Nuclear Repulsion 1061.20349936 Eh
Zero point vibrational energy 0.20116038 Eh
Dispersion correction -0.009177363 Eh
Total enthalpy -1293.33016632 Eh
Final Gibbs free energy -1293.38827126 Eh

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