GENERAL INFO

Title: glyphosate_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377695
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C3H8NO5P
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 O4 1.488619
P1 O2 1.614676
P1 O3 1.587717
P1 C8 1.817777
O2 H16 0.967710
O3 H17 0.993072
O5 C10 1.318579
O5 H18 0.970868
O6 C10 1.215773
N7 H13 1.009866
N7 C9 1.431868
N7 C8 1.450652
C8 H12 1.092697
C8 H11 1.095815
C9 C10 1.511343
C9 H15 1.092692
C9 H14 1.093578

Solvation input

CPCM Dielectric -0.05867313Eh

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 -891.61400132 Eh
Nuclear Repulsion 701.94711843 Eh
Electronic Energy -1593.56111975 Eh
One Electron Energy -2620.95269166 Eh
Two Electron Energy 1027.39157191 Eh
Potential Energy -1780.17628138 Eh
Kinetic Energy 888.56228006 Eh
Virial Ratio 2.00343445
Dispersion correction -0.007226756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.55544 -3.15815 3.39729
y -5.01570 3.76637 -1.24933
z -1.42032 0.37706 -1.04326
μ [Debye] 9.57512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.61400132 Eh
Final Single Point Energy -891.62122807
CPCM Dielectric -0.05867313 Eh
Nuclear Repulsion 701.94711843 Eh
Dispersion correction -0.007226756 Eh

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