GENERAL INFO

Title: Mevinphos_E_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382122
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 1.598810
P1 O4 1.587914
P1 O2 1.612063
P1 O5 1.463199
O2 C8 1.362887
O3 C11 1.424938
O4 C12 1.425553
O6 C13 1.338249
O6 C14 1.417718
O7 C13 1.204973
C8 C9 1.488898
C8 C10 1.339719
C9 H16 1.082297
C9 H15 1.091522
C9 H17 1.091418
C10 C13 1.468745
C10 H18 1.080133
C11 H19 1.091502
C11 H20 1.089905
C11 H21 1.087447
C12 H24 1.086803
C12 H23 1.090446
C12 H22 1.090742
C14 H27 1.090581
C14 H25 1.086943
C14 H26 1.090653

Total SCF energy

Value Units
Total Energy -1067.47473312 Eh
Nuclear Repulsion 1125.77051939 Eh
Electronic Energy -2193.24525250 Eh
One Electron Energy -3702.70016375 Eh
Two Electron Energy 1509.45491125 Eh
Potential Energy -2131.16773252 Eh
Kinetic Energy 1063.69299940 Eh
Virial Ratio 2.00355529
Dispersion correction -0.010065865 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.09480 -5.86999 0.22481
y 3.74938 -2.72514 1.02425
z -2.62961 1.82527 -0.80433
μ [Debye] 3.35919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47473312 Eh
Final Single Point Energy -1067.48479898
Nuclear Repulsion 1125.77051939 Eh
Dispersion correction -0.010065865 Eh

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