GENERAL INFO

Title: glufosinate-ammonium_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357759
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
P1 C7 1.816603
P1 O3 1.502630
P1 C10 1.801622
P1 O2 1.601327
O2 H22 1.029141
O4 C11 1.326075
O4 H23 0.970350
O5 C11 1.206959
N6 C9 1.452717
N6 H20 1.014927
N6 H21 1.014128
C7 H12 1.092252
C7 H13 1.093815
C7 C8 1.530748
C8 H15 1.089583
C8 C9 1.540570
C8 H14 1.092784
C9 C11 1.515987
C9 H16 1.094672
C10 H17 1.089950
C10 H18 1.089706
C10 H19 1.090671

Solvation input

CPCM Dielectric -0.06685727Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -894.99491155 Eh
Nuclear Repulsion 798.94065920 Eh
Electronic Energy -1693.93557076 Eh
One Electron Energy -2815.52388567 Eh
Two Electron Energy 1121.58831491 Eh
Potential Energy -1786.81189524 Eh
Kinetic Energy 891.81698368 Eh
Virial Ratio 2.00356343
Dispersion correction -0.010326310 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.62006 -1.05322 -3.67328
y -0.24461 -0.15938 -0.40399
z 3.97112 -2.37651 1.59461
μ [Debye] 10.23021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -894.99491155 Eh
Final Single Point Energy -895.00523786
CPCM Dielectric -0.06685727 Eh
Nuclear Repulsion 798.9406592 Eh
Dispersion correction -0.010326310 Eh

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