GENERAL INFO

Title: Monocrotophos_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382007
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 1.595149
P1 O4 1.588345
P1 O2 1.607405
P1 O5 1.470408
O2 C8 1.376386
O3 C12 1.423272
O4 C13 1.424955
O6 C11 1.217342
N7 H19 1.003808
N7 C14 1.439045
N7 C11 1.357815
C8 C10 1.486719
C8 C9 1.335649
C9 C11 1.480204
C9 H15 1.081491
C10 H17 1.083185
C10 H18 1.091882
C10 H16 1.091588
C12 H20 1.090328
C12 H22 1.091713
C12 H21 1.087202
C13 H25 1.086809
C13 H23 1.091028
C13 H24 1.090253
C14 H28 1.092196
C14 H26 1.087611
C14 H27 1.088213

Total SCF energy

Value Units
Total Energy -1047.60868289 Eh
Nuclear Repulsion 1110.61111247 Eh
Electronic Energy -2158.21979537 Eh
One Electron Energy -3644.22696330 Eh
Two Electron Energy 1486.00716794 Eh
Potential Energy -2091.45950079 Eh
Kinetic Energy 1043.85081790 Eh
Virial Ratio 2.00360000
Dispersion correction -0.009945019 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.56587 -6.61030 -1.04443
y 2.29003 -1.36032 0.92971
z 0.21232 -0.26374 -0.05141
μ [Debye] 3.55654

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60868289 Eh
Final Single Point Energy -1047.61862791
Nuclear Repulsion 1110.61111247 Eh
Dispersion correction -0.009945019 Eh

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