GENERAL INFO

Title: glufosinate-ammonium_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357763
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 C10 1.806299
P1 O3 1.488040
P1 O2 1.607843
P1 C7 1.832823
O2 H22 0.988497
O4 C11 1.334796
O4 H23 0.966820
O5 C11 1.198906
N6 H21 1.014542
N6 H20 1.011468
N6 C9 1.451662
C7 H13 1.093549
C7 H12 1.093342
C7 C8 1.528034
C8 H14 1.093458
C8 H15 1.089776
C8 C9 1.534133
C9 C11 1.526968
C9 H16 1.096455
C10 H17 1.089296
C10 H19 1.089094
C10 H18 1.088882

Total SCF energy

Value Units
Total Energy -894.96407148 Eh
Nuclear Repulsion 796.20495306 Eh
Electronic Energy -1691.16902454 Eh
One Electron Energy -2810.71574794 Eh
Two Electron Energy 1119.54672340 Eh
Potential Energy -1786.86907770 Eh
Kinetic Energy 891.90500622 Eh
Virial Ratio 2.00342981
Dispersion correction -0.009913311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.99898 -3.76479 -0.76582
y -4.36495 3.80216 -0.56279
z 0.54369 -0.98159 -0.43789
μ [Debye] 2.65975

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -894.96407148 Eh
Final Single Point Energy -894.97398479
Nuclear Repulsion 796.20495306 Eh
Dispersion correction -0.009913311 Eh

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