GENERAL INFO

Title: Mevinphos_Z_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382057
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 1.632910
P1 O5 1.463427
P1 O4 1.585427
P1 O3 1.588122
O2 C8 1.355205
O3 C11 1.422512
O4 C12 1.431225
O6 C13 1.339615
O6 C14 1.417450
O7 C13 1.203944
C8 C10 1.337957
C8 C9 1.492204
C9 H17 1.087065
C9 H16 1.091329
C9 H15 1.091073
C10 C13 1.467140
C10 H18 1.080730
C11 H21 1.087241
C11 H20 1.091525
C11 H19 1.089690
C12 H24 1.086828
C12 H22 1.090243
C12 H23 1.088469
C14 H26 1.090857
C14 H27 1.090954
C14 H25 1.087018

Total SCF energy

Value Units
Total Energy -1067.47467422 Eh
Nuclear Repulsion 1143.04056309 Eh
Electronic Energy -2210.51523731 Eh
One Electron Energy -3737.56637740 Eh
Two Electron Energy 1527.05114009 Eh
Potential Energy -2131.16585884 Eh
Kinetic Energy 1063.69118462 Eh
Virial Ratio 2.00355694
Dispersion correction -0.010846761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.21426 4.88211 -0.33215
y -0.06422 0.19310 0.12887
z 4.70662 -3.52962 1.17700
μ [Debye] 3.12575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47467422 Eh
Final Single Point Energy -1067.48552098
Nuclear Repulsion 1143.04056309 Eh
Dispersion correction -0.010846761 Eh

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