GENERAL INFO

Title: OMETHOATE_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285565
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 2.088864
S1 C8 1.811957
P2 O3 1.602613
P2 O4 1.556350
P2 O5 1.458284
O3 C10 1.453658
O4 C11 1.448780
O6 C9 1.285049
O6 H25 0.993959
N7 C12 1.462861
N7 C9 1.299022
N7 H15 1.006912
C8 C9 1.500165
C8 H14 1.094535
C8 H13 1.088116
C10 H17 1.088103
C10 H16 1.087218
C10 H18 1.085101
C11 H21 1.088071
C11 H19 1.087391
C11 H20 1.084658
C12 H23 1.088029
C12 H22 1.087524
C12 H24 1.085030

Total SCF energy

Value Units
Total Energy -1293.52297978 Eh
Nuclear Repulsion 1061.56931889 Eh
Electronic Energy -2355.09229866 Eh
One Electron Energy -3872.89477163 Eh
Two Electron Energy 1517.80247296 Eh
Potential Energy -2583.39661780 Eh
Kinetic Energy 1289.87363802 Eh
Virial Ratio 2.00282922
Dispersion correction -0.009382787 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.30782 3.65506 -2.65276
y 4.05898 -4.21054 -0.15156
z 1.60877 -1.70339 -0.09462
μ [Debye] 6.75806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.52297978 Eh
Final Single Point Energy -1293.53240074
Nuclear Repulsion 1061.56931889 Eh
Zero point vibrational energy 0.20217315 Eh
Dispersion correction -0.009382787 Eh
Total enthalpy -1293.31378337 Eh
Final Gibbs free energy -1293.37193981 Eh

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