GENERAL INFO

Title: Monocrotophos_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382009
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 O3 1.593536
P1 O5 1.462830
P1 O2 1.626421
P1 O4 1.586100
O2 C8 1.372479
O3 C12 1.423477
O4 C13 1.421757
O6 C11 1.217245
N7 C14 1.438051
N7 H19 1.003810
N7 C11 1.360386
C8 C9 1.338443
C8 C10 1.487595
C9 H15 1.084812
C9 C11 1.478634
C10 H17 1.090779
C10 H18 1.083395
C10 H16 1.091636
C12 H20 1.091567
C12 H22 1.087362
C12 H21 1.090250
C13 H25 1.087126
C13 H23 1.091356
C13 H24 1.090105
C14 H27 1.091888
C14 H26 1.085871
C14 H28 1.091451

Total SCF energy

Value Units
Total Energy -1047.60709461 Eh
Nuclear Repulsion 1107.65432477 Eh
Electronic Energy -2155.26141938 Eh
One Electron Energy -3638.10183496 Eh
Two Electron Energy 1482.84041558 Eh
Potential Energy -2091.44344722 Eh
Kinetic Energy 1043.83635260 Eh
Virial Ratio 2.00361239
Dispersion correction -0.010461569 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.60827 -9.57770 0.03057
y -0.81068 1.10921 0.29852
z -6.19069 3.89246 -2.29823
μ [Debye] 5.89123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60709461 Eh
Final Single Point Energy -1047.61755618
Nuclear Repulsion 1107.65432477 Eh
Dispersion correction -0.010461569 Eh

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