GENERAL INFO

Title: GLUFOSINATE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285972
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H13NO4P
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 C9 1.550065
C1 C3 1.538377
C1 N6 1.501377
C1 H2 1.087685
C3 C13 1.532797
C3 H4 1.093703
C3 H5 1.093381
N6 H8 1.049483
N6 H7 1.017337
N6 H23 1.016669
C9 O10 1.289341
C9 O12 1.210701
O10 H11 1.009786
C13 P16 1.807447
C13 H15 1.092591
C13 H14 1.090651
P16 C17 1.785035
P16 O22 1.582684
P16 O21 1.491432
C17 H20 1.090148
C17 H18 1.089657
C17 H19 1.088965
O22 H24 0.960784

Total SCF energy

Value Units
Total Energy -895.32890118 Eh
Nuclear Repulsion 826.53605560 Eh
Electronic Energy -1721.86495678 Eh
One Electron Energy -2855.74403212 Eh
Two Electron Energy 1133.87907534 Eh
Potential Energy -1787.20111057 Eh
Kinetic Energy 891.87220939 Eh
Virial Ratio 2.00387577
Dispersion correction -0.010774034 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.51497 0.28204 0.79701
y 10.99220 -7.65884 3.33337
z 0.56931 -0.93292 -0.36361
μ [Debye] 8.76046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -895.32890118 Eh
Final Single Point Energy -895.34266224
Nuclear Repulsion 826.5360556 Eh
Zero point vibrational energy 0.20114278 Eh
Dispersion correction -0.010774034 Eh
Total enthalpy -895.12790139 Eh
Final Gibbs free energy -895.17922985 Eh

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