GENERAL INFO

Title: Mevinphos_E_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382126
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 O3 1.590578
P1 O2 1.614614
P1 O5 1.468361
P1 O4 1.590314
O2 C8 1.367294
O3 C11 1.424266
O4 C12 1.425238
O6 C14 1.417973
O6 C13 1.337787
O7 C13 1.205472
C8 C10 1.339788
C8 C9 1.487569
C9 H15 1.091614
C9 H17 1.083179
C9 H16 1.090503
C10 H18 1.082222
C10 C13 1.466259
C11 H19 1.090693
C11 H20 1.089992
C11 H21 1.086782
C12 H23 1.089731
C12 H24 1.086848
C12 H22 1.090454
C14 H27 1.090697
C14 H25 1.086899
C14 H26 1.090621

Total SCF energy

Value Units
Total Energy -1067.47602725 Eh
Nuclear Repulsion 1104.55400897 Eh
Electronic Energy -2172.03003622 Eh
One Electron Energy -3660.38227220 Eh
Two Electron Energy 1488.35223598 Eh
Potential Energy -2131.16901395 Eh
Kinetic Energy 1063.69298670 Eh
Virial Ratio 2.00355652
Dispersion correction -0.009748199 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.50524 -3.06857 -0.56333
y -0.84667 1.28943 0.44275
z 0.01198 -0.74618 -0.73419
μ [Debye] 2.60756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47602725 Eh
Final Single Point Energy -1067.48577545
Nuclear Repulsion 1104.55400897 Eh
Dispersion correction -0.009748199 Eh

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