GENERAL INFO

Title: Monocrotophos_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382008
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 1.465104
P1 O3 1.592248
P1 O2 1.622326
P1 O4 1.584278
O2 C8 1.379059
O3 C12 1.423690
O4 C13 1.421488
O6 C11 1.217529
N7 C14 1.439927
N7 H19 1.003649
N7 C11 1.356141
C8 C9 1.334955
C8 C10 1.487382
C9 C11 1.480644
C9 H15 1.082501
C10 H18 1.091390
C10 H17 1.083377
C10 H16 1.092910
C12 H20 1.090165
C12 H22 1.091040
C12 H21 1.087157
C13 H23 1.089977
C13 H24 1.087238
C13 H25 1.091205
C14 H28 1.088855
C14 H27 1.087429
C14 H26 1.092035

Total SCF energy

Value Units
Total Energy -1047.60849542 Eh
Nuclear Repulsion 1118.62519535 Eh
Electronic Energy -2166.23369077 Eh
One Electron Energy -3660.14682367 Eh
Two Electron Energy 1493.91313290 Eh
Potential Energy -2091.45959935 Eh
Kinetic Energy 1043.85110394 Eh
Virial Ratio 2.00359955
Dispersion correction -0.010604015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.15277 -6.05233 -0.89957
y -4.18824 4.23571 0.04746
z -1.26266 0.72007 -0.54259
μ [Debye] 2.67297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60849542 Eh
Final Single Point Energy -1047.61909943
Nuclear Repulsion 1118.62519535 Eh
Dispersion correction -0.010604015 Eh

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