GENERAL INFO

Title: Mevinphos_E_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382119
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 O5 1.469102
P1 O3 1.589734
P1 O2 1.611154
P1 O4 1.591497
O2 C8 1.380179
O3 C11 1.424861
O4 C12 1.423977
O6 C13 1.336522
O6 C14 1.418331
O7 C13 1.204014
C8 C9 1.484708
C8 C10 1.335720
C9 H17 1.091709
C9 H15 1.083125
C9 H16 1.091747
C10 C13 1.470188
C10 H18 1.082124
C11 H20 1.090041
C11 H21 1.091248
C11 H19 1.087280
C12 H24 1.090446
C12 H22 1.091426
C12 H23 1.087434
C14 H27 1.090521
C14 H25 1.086926
C14 H26 1.090574

Total SCF energy

Value Units
Total Energy -1067.47596888 Eh
Nuclear Repulsion 1116.22776363 Eh
Electronic Energy -2183.70373251 Eh
One Electron Energy -3683.87063405 Eh
Two Electron Energy 1500.16690154 Eh
Potential Energy -2131.17714764 Eh
Kinetic Energy 1063.70117877 Eh
Virial Ratio 2.00354873
Dispersion correction -0.009852645 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.42002 -2.91771 -0.49770
y 0.38116 0.05200 0.43316
z 0.84693 -1.57468 -0.72775
μ [Debye] 2.49685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47596888 Eh
Final Single Point Energy -1067.48582152
Nuclear Repulsion 1116.22776363 Eh
Dispersion correction -0.009852645 Eh

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