GENERAL INFO

Title: glufosinate-ammonium_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357760
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 1.816534
P1 O3 1.504683
P1 O2 1.602406
P1 C10 1.797100
O2 H22 1.025686
O4 C11 1.326473
O4 H23 0.970399
O5 C11 1.207263
N6 H21 1.016049
N6 C9 1.454773
N6 H20 1.014452
C7 H13 1.093079
C7 H12 1.092925
C7 C8 1.530858
C8 H14 1.093706
C8 C9 1.535703
C8 H15 1.089724
C9 H16 1.093532
C9 C11 1.520228
C10 H18 1.089405
C10 H17 1.090556
C10 H19 1.089143

Solvation input

CPCM Dielectric -0.05906254Eh

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 -894.99812672 Eh
Nuclear Repulsion 792.83791413 Eh
Electronic Energy -1687.83604085 Eh
One Electron Energy -2804.16111926 Eh
Two Electron Energy 1116.32507841 Eh
Potential Energy -1786.82823156 Eh
Kinetic Energy 891.83010484 Eh
Virial Ratio 2.00355227
Dispersion correction -0.009832569 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.94032 -3.93242 -1.99210
y -5.24429 2.76574 -2.47855
z 2.93857 -1.85869 1.07988
μ [Debye] 8.53599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -894.99812672 Eh
Final Single Point Energy -895.00795929
CPCM Dielectric -0.05906254 Eh
Nuclear Repulsion 792.83791413 Eh
Dispersion correction -0.009832569 Eh

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