GENERAL INFO

Title: glufosinate-ammonium_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357764
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 O3 1.487624
P1 C10 1.806493
P1 O2 1.606507
P1 C7 1.834097
O2 H22 0.990320
O4 C11 1.334789
O4 H23 0.966643
O5 C11 1.199027
N6 H21 1.015098
N6 H20 1.012398
N6 C9 1.450502
C7 H13 1.093470
C7 H12 1.093419
C7 C8 1.529627
C8 H14 1.093471
C8 H15 1.089901
C8 C9 1.535233
C9 H16 1.096892
C9 C11 1.524478
C10 H19 1.089121
C10 H18 1.088865
C10 H17 1.089337

Total SCF energy

Value Units
Total Energy -894.96601702 Eh
Nuclear Repulsion 795.98526229 Eh
Electronic Energy -1690.95127931 Eh
One Electron Energy -2810.27780568 Eh
Two Electron Energy 1119.32652637 Eh
Potential Energy -1786.86564645 Eh
Kinetic Energy 891.89962943 Eh
Virial Ratio 2.00343804
Dispersion correction -0.009898474 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.66280 -3.65538 -0.99258
y -4.95593 3.57577 -1.38017
z 3.42850 -2.62237 0.80613
μ [Debye] 4.78232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -894.96601702 Eh
Final Single Point Energy -894.97591549
Nuclear Repulsion 795.98526229 Eh
Dispersion correction -0.009898474 Eh

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