GENERAL INFO

Title: Alendronate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286189
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C4H14NO7P2
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
C1 P18 1.842045
C1 P17 1.838344
C1 C2 1.557894
C1 O15 1.420670
C2 C5 1.537508
C2 H4 1.092755
C2 H3 1.091178
C5 C8 1.523665
C5 H7 1.091539
C5 H6 1.090942
C8 N11 1.493805
C8 H10 1.089431
C8 H9 1.088281
N11 H13 1.044530
N11 H14 1.033913
N11 H12 1.014051
O15 H16 0.960703
P17 O21 1.579478
P17 O19 1.571196
P17 O27 1.469935
P18 O23 1.587478
P18 O25 1.566782
P18 O28 1.468982
O19 H20 0.961441
O21 H22 0.961469
O23 H24 0.962463
O25 H26 0.964288

Total SCF energy

Value Units
Total Energy -1425.03137761 Eh
Nuclear Repulsion 1461.52146059 Eh
Electronic Energy -2886.55283820 Eh
One Electron Energy -4852.61454484 Eh
Two Electron Energy 1966.06170664 Eh
Potential Energy -2845.03491280 Eh
Kinetic Energy 1420.00353519 Eh
Virial Ratio 2.00354073
Dispersion correction -0.016267296 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.21632 11.92958 -1.28674
y 0.29897 -0.66780 -0.36883
z 4.23866 -4.36517 -0.12651
μ [Debye] 3.41750

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1425.03137761 Eh
Final Single Point Energy -1425.0527579
Nuclear Repulsion 1461.52146059 Eh
Zero point vibrational energy 0.22280945 Eh
Dispersion correction -0.016267296 Eh
Total enthalpy -1424.81224521 Eh
Final Gibbs free energy -1424.87122877 Eh

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