GENERAL INFO

Title: glyphosate_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377698
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 O3 1.614819
P1 O2 1.602083
P1 O4 1.484874
P1 C8 1.825053
O2 H16 0.980268
O3 H17 0.968276
O5 C10 1.318737
O5 H18 0.970744
O6 C10 1.212486
N7 C9 1.432036
N7 H13 1.009901
N7 C8 1.441090
C8 H11 1.092795
C8 H12 1.093640
C9 C10 1.513262
C9 H15 1.092301
C9 H14 1.096428

Solvation input

CPCM Dielectric -0.04356805Eh

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 -891.61077788 Eh
Nuclear Repulsion 719.17496662 Eh
Electronic Energy -1610.78574449 Eh
One Electron Energy -2655.52373056 Eh
Two Electron Energy 1044.73798606 Eh
Potential Energy -1780.18902592 Eh
Kinetic Energy 888.57824804 Eh
Virial Ratio 2.00341279
Dispersion correction -0.007745129 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.77134 -2.72351 3.04783
y -4.19689 4.17949 -0.01740
z 0.83063 0.10967 0.94030
μ [Debye] 8.10740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.61077788 Eh
Final Single Point Energy -891.61852301
CPCM Dielectric -0.04356805 Eh
Nuclear Repulsion 719.17496662 Eh
Dispersion correction -0.007745129 Eh

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