GENERAL INFO

Title: AMIFOSTINE_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285738
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 2.064558
S1 C11 1.826246
P2 O3 1.583198
P2 O4 1.576111
P2 O5 1.471873
O3 H25 0.962328
O4 H26 0.961140
N6 C8 1.462429
N6 C10 1.452782
N6 H27 1.014229
N7 C12 1.493630
N7 H23 1.054809
N7 H28 1.028832
N7 H24 1.014330
C8 C9 1.528054
C8 H13 1.095465
C8 H14 1.093996
C9 C12 1.523851
C9 H16 1.094113
C9 H15 1.090143
C10 C11 1.520921
C10 H17 1.097895
C10 H18 1.092340
C11 H19 1.090034
C11 H20 1.088540
C12 H21 1.089908
C12 H22 1.088157

Total SCF energy

Value Units
Total Energy -1274.90421498 Eh
Nuclear Repulsion 1087.89828990 Eh
Electronic Energy -2362.80250488 Eh
One Electron Energy -3899.64592071 Eh
Two Electron Energy 1536.84341583 Eh
Potential Energy -2546.13073313 Eh
Kinetic Energy 1271.22651815 Eh
Virial Ratio 2.00289303
Dispersion correction -0.013167006 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.38693 19.63243 -1.75450
y 3.07115 -3.42114 -0.34999
z 1.41532 -1.60728 -0.19196
μ [Debye] 4.57355

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1274.90421498 Eh
Final Single Point Energy -1274.91740367
Nuclear Repulsion 1087.8982899 Eh
Zero point vibrational energy 0.24154942 Eh
Dispersion correction -0.013167006 Eh
Total enthalpy -1274.6603556 Eh
Final Gibbs free energy -1274.71572523 Eh

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