GENERAL INFO

Title: OMETHOATE_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285566
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 2.086523
S1 C8 1.821627
P2 O4 1.559361
P2 O3 1.548880
P2 O5 1.486122
O3 C10 1.448753
O4 C11 1.439397
O6 C9 1.273618
O6 H25 1.038757
N7 C12 1.461444
N7 C9 1.303430
N7 H15 1.006012
C8 C9 1.502948
C8 H14 1.088464
C8 H13 1.088317
C10 H17 1.088128
C10 H16 1.087015
C10 H18 1.084397
C11 H21 1.089864
C11 H19 1.088188
C11 H20 1.084781
C12 H22 1.087968
C12 H24 1.087797
C12 H23 1.085130

Total SCF energy

Value Units
Total Energy -1293.53747880 Eh
Nuclear Repulsion 1061.56232897 Eh
Electronic Energy -2355.09980777 Eh
One Electron Energy -3872.92716593 Eh
Two Electron Energy 1517.82735816 Eh
Potential Energy -2583.42159366 Eh
Kinetic Energy 1289.88411486 Eh
Virial Ratio 2.00283232
Dispersion correction -0.009225970 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.07652 -3.11541 1.96111
y -0.58690 -0.20815 -0.79505
z -3.58877 3.75740 0.16863
μ [Debye] 5.39586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.5374788 Eh
Final Single Point Energy -1293.54673
Nuclear Repulsion 1061.56232897 Eh
Zero point vibrational energy 0.20148725 Eh
Dispersion correction -0.009225970 Eh
Total enthalpy -1293.32894535 Eh
Final Gibbs free energy -1293.38690152 Eh

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