GENERAL INFO

Title: Monocrotophos_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381998
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 1.593772
P1 O5 1.468434
P1 O4 1.590636
P1 O2 1.610625
O2 C8 1.373733
O3 C12 1.423865
O4 C13 1.424118
O6 C11 1.217266
N7 C14 1.438025
N7 H19 1.003807
N7 C11 1.359991
C8 C10 1.487060
C8 C9 1.337294
C9 H15 1.084652
C9 C11 1.478650
C10 H18 1.090988
C10 H16 1.083409
C10 H17 1.091402
C12 H21 1.091431
C12 H20 1.087052
C12 H22 1.090126
C13 H23 1.086886
C13 H25 1.090238
C13 H24 1.091055
C14 H27 1.090838
C14 H26 1.092156
C14 H28 1.085929

Total SCF energy

Value Units
Total Energy -1047.60851615 Eh
Nuclear Repulsion 1102.09400041 Eh
Electronic Energy -2149.70251656 Eh
One Electron Energy -3627.16790720 Eh
Two Electron Energy 1477.46539064 Eh
Potential Energy -2091.46275950 Eh
Kinetic Energy 1043.85424335 Eh
Virial Ratio 2.00359655
Dispersion correction -0.010048521 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.09727 -6.59574 -0.49848
y 0.82592 -0.25918 0.56674
z -0.99824 -0.41706 -1.41530
μ [Debye] 4.07700

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60851615 Eh
Final Single Point Energy -1047.61856467
Nuclear Repulsion 1102.09400041 Eh
Dispersion correction -0.010048521 Eh

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