GENERAL INFO

Title: Monocrotophos_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381999
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14NO5P
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 1.608365
P1 O5 1.464677
P1 O3 1.591657
P1 O4 1.599625
O2 C8 1.376107
O3 C12 1.424989
O4 C13 1.425727
O6 C11 1.216805
N7 H19 1.003884
N7 C11 1.358502
N7 C14 1.440434
C8 C9 1.336915
C8 C10 1.487581
C9 H15 1.084849
C9 C11 1.480277
C10 H17 1.090112
C10 H16 1.083660
C10 H18 1.091198
C12 H20 1.087043
C12 H21 1.089782
C12 H22 1.090890
C13 H23 1.087072
C13 H25 1.091465
C13 H24 1.090054
C14 H28 1.092630
C14 H26 1.087988
C14 H27 1.088108

Total SCF energy

Value Units
Total Energy -1047.60648869 Eh
Nuclear Repulsion 1114.67114712 Eh
Electronic Energy -2162.27763581 Eh
One Electron Energy -3652.19216007 Eh
Two Electron Energy 1489.91452426 Eh
Potential Energy -2091.45194006 Eh
Kinetic Energy 1043.84545137 Eh
Virial Ratio 2.00360306
Dispersion correction -0.010854484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.48585 -7.35556 0.13029
y -5.45441 5.28264 -0.17178
z 1.46247 -1.07033 0.39213
μ [Debye] 1.13744

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60648869 Eh
Final Single Point Energy -1047.61734317
Nuclear Repulsion 1114.67114712 Eh
Dispersion correction -0.010854484 Eh

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