GENERAL INFO

Title: Monocrotophos_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382001
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 O5 1.465622
P1 O3 1.600045
P1 O4 1.586599
P1 O2 1.614499
O2 C8 1.376355
O3 C12 1.423873
O4 C13 1.421218
O6 C11 1.216939
N7 C14 1.437803
N7 H19 1.004232
N7 C11 1.358785
C8 C9 1.336248
C8 C10 1.486323
C9 C11 1.480798
C9 H15 1.083772
C10 H16 1.091270
C10 H17 1.082648
C10 H18 1.091834
C12 H22 1.089332
C12 H21 1.087143
C12 H20 1.090936
C13 H25 1.087275
C13 H24 1.091084
C13 H23 1.090024
C14 H28 1.085955
C14 H27 1.091602
C14 H26 1.091320

Total SCF energy

Value Units
Total Energy -1047.60882571 Eh
Nuclear Repulsion 1123.25088301 Eh
Electronic Energy -2170.85970871 Eh
One Electron Energy -3669.32253181 Eh
Two Electron Energy 1498.46282310 Eh
Potential Energy -2091.45669029 Eh
Kinetic Energy 1043.84786459 Eh
Virial Ratio 2.00360298
Dispersion correction -0.010596198 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.27372 -6.95263 -0.67891
y -0.56069 0.83254 0.27185
z -5.96113 5.18528 -0.77585
μ [Debye] 2.71004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60882571 Eh
Final Single Point Energy -1047.61942191
Nuclear Repulsion 1123.25088301 Eh
Dispersion correction -0.010596198 Eh

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