GENERAL INFO

Title: Mevinphos_Z_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382070
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 1.631583
P1 O5 1.463308
P1 O3 1.585392
P1 O4 1.587264
O2 C8 1.353287
O3 C11 1.430794
O4 C12 1.422274
O6 C13 1.339270
O6 C14 1.417313
O7 C13 1.203723
C8 C10 1.338663
C8 C9 1.492754
C9 H16 1.086961
C9 H17 1.091481
C9 H15 1.090688
C10 C13 1.467197
C10 H18 1.080651
C11 H19 1.090261
C11 H20 1.086713
C11 H21 1.088705
C12 H24 1.087278
C12 H22 1.091345
C12 H23 1.089566
C14 H25 1.090389
C14 H26 1.086838
C14 H27 1.090341

Total SCF energy

Value Units
Total Energy -1067.47470489 Eh
Nuclear Repulsion 1141.24945830 Eh
Electronic Energy -2208.72416319 Eh
One Electron Energy -3733.95123795 Eh
Two Electron Energy 1525.22707476 Eh
Potential Energy -2131.17119843 Eh
Kinetic Energy 1063.69649354 Eh
Virial Ratio 2.00355196
Dispersion correction -0.010770202 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.69255 5.28810 -0.40445
y 0.79228 -0.49882 0.29346
z -4.84703 3.70047 -1.14655
μ [Debye] 3.17907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47470489 Eh
Final Single Point Energy -1067.48547509
Nuclear Repulsion 1141.2494583 Eh
Dispersion correction -0.010770202 Eh

Report data Creative Commons License
This HTML file Creative Commons License