GENERAL INFO

Title: glyphosate_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/376005
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 O2 1.606639
P1 O4 1.490156
P1 C8 1.810855
P1 O3 1.600026
O2 H16 0.972100
O3 H17 0.968027
O5 C10 1.324402
O5 H18 0.970037
O6 C10 1.210547
N7 H13 1.009493
N7 C9 1.443351
N7 C8 1.450719
C8 H12 1.091170
C8 H11 1.098754
C9 C10 1.508763
C9 H15 1.093528
C9 H14 1.096749

Solvation input

CPCM Dielectric -0.05123161Eh

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 -891.61117893 Eh
Nuclear Repulsion 721.87561076 Eh
Electronic Energy -1613.48678968 Eh
One Electron Energy -2662.13168401 Eh
Two Electron Energy 1048.64489432 Eh
Potential Energy -1780.18580523 Eh
Kinetic Energy 888.57462630 Eh
Virial Ratio 2.00341733
Dispersion correction -0.007352222 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.14152 -2.61358 0.52795
y -5.92896 4.26434 -1.66462
z -1.59029 0.95052 -0.63977
μ [Debye] 4.72733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.61117893 Eh
Final Single Point Energy -891.61853115
CPCM Dielectric -0.05123161 Eh
Nuclear Repulsion 721.87561076 Eh
Dispersion correction -0.007352222 Eh

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