GENERAL INFO

Title: AMIFOSTINE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285740
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H16N2O3PS
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 2.073582
S1 C11 1.826170
P2 O3 1.576510
P2 O4 1.574004
P2 O5 1.470747
O3 H26 0.961149
O4 H27 0.961774
N6 C8 1.493519
N6 C10 1.486618
N6 H19 1.047932
N6 H28 1.038912
N7 C12 1.473916
N7 H24 1.012029
N7 H25 1.010672
C8 C9 1.522194
C8 H13 1.090462
C8 H14 1.089253
C9 C12 1.526681
C9 H15 1.094022
C9 H16 1.090664
C10 C11 1.522965
C10 H17 1.090455
C10 H18 1.089294
C11 H20 1.089409
C11 H21 1.088583
C12 H22 1.092302
C12 H23 1.091722

Total SCF energy

Value Units
Total Energy -1274.90540222 Eh
Nuclear Repulsion 1068.17977670 Eh
Electronic Energy -2343.08517893 Eh
One Electron Energy -3859.84517685 Eh
Two Electron Energy 1516.75999792 Eh
Potential Energy -2546.13521124 Eh
Kinetic Energy 1271.22980902 Eh
Virial Ratio 2.00289137
Dispersion correction -0.012366115 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 25.01149 -23.27032 1.74117
y 3.18082 -2.92287 0.25795
z -0.89253 1.28186 0.38933
μ [Debye] 4.58213

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1274.90540222 Eh
Final Single Point Energy -1274.9178287
Nuclear Repulsion 1068.1797767 Eh
Zero point vibrational energy 0.24161989 Eh
Dispersion correction -0.012366115 Eh
Total enthalpy -1274.66042857 Eh
Final Gibbs free energy -1274.71684601 Eh

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