GENERAL INFO

Title: Mevinphos_E_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382127
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
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 1.597839
P1 O5 1.463929
P1 O3 1.582490
P1 O2 1.626657
O2 C8 1.366049
O3 C11 1.421781
O4 C12 1.425367
O6 C13 1.336776
O6 C14 1.418387
O7 C13 1.204945
C8 C9 1.486993
C8 C10 1.339923
C9 H16 1.092103
C9 H17 1.082634
C9 H15 1.091537
C10 C13 1.468736
C10 H18 1.083004
C11 H21 1.090337
C11 H19 1.087044
C11 H20 1.090711
C12 H23 1.090338
C12 H22 1.089606
C12 H24 1.087706
C14 H27 1.086749
C14 H25 1.090558
C14 H26 1.090677

Total SCF energy

Value Units
Total Energy -1067.47465729 Eh
Nuclear Repulsion 1131.38770701 Eh
Electronic Energy -2198.86236430 Eh
One Electron Energy -3713.88720169 Eh
Two Electron Energy 1515.02483739 Eh
Potential Energy -2131.16234018 Eh
Kinetic Energy 1063.68768289 Eh
Virial Ratio 2.00356023
Dispersion correction -0.010597340 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.53186 -4.10021 -0.56835
y -7.18589 6.13606 -1.04983
z 4.22562 -3.67827 0.54735
μ [Debye] 3.33814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47465729 Eh
Final Single Point Energy -1067.48525463
Nuclear Repulsion 1131.38770701 Eh
Dispersion correction -0.010597340 Eh

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