GENERAL INFO

Title: Mevinphos_Z_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382069
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 O2 1.616114
P1 O3 1.603864
P1 O4 1.580756
P1 O5 1.464675
O2 C8 1.351388
O3 C11 1.424537
O4 C12 1.429044
O6 C13 1.340060
O6 C14 1.417048
O7 C13 1.203443
C8 C10 1.339120
C8 C9 1.492372
C9 H15 1.086757
C9 H17 1.091384
C9 H16 1.089819
C10 C13 1.467267
C10 H18 1.080470
C11 H20 1.090113
C11 H19 1.087308
C11 H21 1.091796
C12 H23 1.090965
C12 H24 1.086834
C12 H22 1.088129
C14 H25 1.090618
C14 H27 1.086930
C14 H26 1.090781

Total SCF energy

Value Units
Total Energy -1067.47415280 Eh
Nuclear Repulsion 1138.26337907 Eh
Electronic Energy -2205.73753186 Eh
One Electron Energy -3727.94788003 Eh
Two Electron Energy 1522.21034816 Eh
Potential Energy -2131.16476779 Eh
Kinetic Energy 1063.69061500 Eh
Virial Ratio 2.00355699
Dispersion correction -0.010675892 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.78399 3.41921 -0.36478
y -0.23436 0.24672 0.01236
z 6.52904 -5.27867 1.25038
μ [Debye] 3.31084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.4741528 Eh
Final Single Point Energy -1067.48482869
Nuclear Repulsion 1138.26337907 Eh
Dispersion correction -0.010675892 Eh

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