GENERAL INFO

Title: glufosinate-ammonium_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357762
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 1.820302
P1 O3 1.499818
P1 O2 1.603181
P1 C10 1.799080
O2 H22 1.016702
O4 C11 1.325802
O4 H23 0.970153
O5 C11 1.205007
N6 H20 1.014305
N6 H21 1.015894
N6 C9 1.452986
C7 H13 1.093620
C7 H12 1.093319
C7 C8 1.530637
C8 H14 1.093934
C8 H15 1.090028
C8 C9 1.535811
C9 H16 1.094504
C9 C11 1.521944
C10 H18 1.089886
C10 H17 1.091034
C10 H19 1.089548

Solvation input

CPCM Dielectric -0.04662717Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -894.99713047 Eh
Nuclear Repulsion 793.03637479 Eh
Electronic Energy -1688.03350526 Eh
One Electron Energy -2804.53216902 Eh
Two Electron Energy 1116.49866376 Eh
Potential Energy -1786.83380097 Eh
Kinetic Energy 891.83667050 Eh
Virial Ratio 2.00354377
Dispersion correction -0.009843083 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.07346 -3.88407 -1.81061
y -5.30620 3.02079 -2.28541
z 2.99284 -1.97966 1.01317
μ [Debye] 7.84586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -894.99713047 Eh
Final Single Point Energy -895.00697355
CPCM Dielectric -0.04662717 Eh
Nuclear Repulsion 793.03637479 Eh
Dispersion correction -0.009843083 Eh

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