GENERAL INFO

Title: Mevinphos_E_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382120
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 O5 1.468951
P1 O3 1.589970
P1 O2 1.610199
P1 O4 1.591651
O2 C8 1.379836
O3 C11 1.424961
O4 C12 1.424347
O6 C13 1.336581
O6 C14 1.418156
O7 C13 1.203798
C8 C9 1.484963
C8 C10 1.335532
C9 H17 1.091510
C9 H15 1.083063
C9 H16 1.091640
C10 C13 1.470055
C10 H18 1.082077
C11 H21 1.089696
C11 H20 1.086796
C11 H19 1.090974
C12 H24 1.090213
C12 H22 1.091251
C12 H23 1.087018
C14 H27 1.090346
C14 H25 1.086517
C14 H26 1.090243

Total SCF energy

Value Units
Total Energy -1067.47596951 Eh
Nuclear Repulsion 1114.93164487 Eh
Electronic Energy -2182.40761438 Eh
One Electron Energy -3681.27445758 Eh
Two Electron Energy 1498.86684321 Eh
Potential Energy -2131.18508582 Eh
Kinetic Energy 1063.70911632 Eh
Virial Ratio 2.00354124
Dispersion correction -0.009831493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.35425 -2.85977 -0.50552
y 0.10933 0.29613 0.40546
z 0.88228 -1.60537 -0.72309
μ [Debye] 2.46805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.47596951 Eh
Final Single Point Energy -1067.485801
Nuclear Repulsion 1114.93164487 Eh
Dispersion correction -0.009831493 Eh

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