GENERAL INFO

Title: Dimethylvinphos_E_CONF77_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384995
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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
Cl1 C11 1.720232
Cl2 C15 1.723714
Cl3 C16 1.712981
P4 O5 1.616544
P4 O8 1.464198
P4 O6 1.603656
P4 O7 1.583763
O5 C10 1.375904
O6 C17 1.426256
O7 C18 1.422686
C9 C11 1.392691
C9 C10 1.474052
C9 C12 1.393035
C10 C16 1.328347
C11 C13 1.387299
C12 C14 1.381552
C12 H19 1.081859
C13 H20 1.080508
C13 C15 1.383218
C14 H21 1.080576
C14 C15 1.386227
C16 H22 1.081390
C17 H24 1.087171
C17 H25 1.089034
C17 H23 1.090851
C18 H28 1.086926
C18 H26 1.089855
C18 H27 1.090989

Total SCF energy

Value Units
Total Energy -2410.13307084 Eh
Nuclear Repulsion 1939.80873363 Eh
Electronic Energy -4349.94180447 Eh
One Electron Energy -7178.89662712 Eh
Two Electron Energy 2828.95482266 Eh
Potential Energy -4814.66301425 Eh
Kinetic Energy 2404.52994341 Eh
Virial Ratio 2.00233024
Dispersion correction -0.015000008 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.06645 20.98702 -0.07942
y -13.89728 12.46723 -1.43005
z -6.76090 5.74914 -1.01175
μ [Debye] 4.45721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13307084 Eh
Final Single Point Energy -2410.14807085
Nuclear Repulsion 1939.80873363 Eh
Dispersion correction -0.015000008 Eh

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