GENERAL INFO

Title: GLUFOSINATE_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285970
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H13NO4P
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.535719
C1 C9 1.526761
C1 N6 1.488492
C1 H2 1.090154
C3 C12 1.537365
C3 H5 1.093355
C3 H4 1.089593
N6 H22 1.086152
N6 H8 1.023242
N6 H7 1.016448
C9 O11 1.320984
C9 O10 1.199243
O11 H23 0.966155
C12 P15 1.802629
C12 H14 1.092817
C12 H13 1.091122
P15 C16 1.780767
P15 O20 1.590065
P15 O21 1.494353
C16 H19 1.090256
C16 H18 1.089187
C16 H17 1.088925
O20 H24 0.960588

Total SCF energy

Value Units
Total Energy -895.34809687 Eh
Nuclear Repulsion 801.98573069 Eh
Electronic Energy -1697.33382756 Eh
One Electron Energy -2806.86293029 Eh
Two Electron Energy 1109.52910273 Eh
Potential Energy -1787.25079203 Eh
Kinetic Energy 891.90269517 Eh
Virial Ratio 2.00386298
Dispersion correction -0.010196155 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.83887 3.80733 -0.03154
y -2.98994 2.70859 -0.28135
z -3.00001 2.35609 -0.64392
μ [Debye] 1.78793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -895.34809687 Eh
Final Single Point Energy -895.36139231
Nuclear Repulsion 801.98573069 Eh
Zero point vibrational energy 0.200726 Eh
Dispersion correction -0.010196155 Eh
Total enthalpy -895.14692352 Eh
Final Gibbs free energy -895.1985524 Eh

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