GENERAL INFO

Title: Monocrotophos_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382004
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 1.464037
P1 O3 1.605092
P1 O2 1.609305
P1 O4 1.588479
O2 C8 1.386043
O3 C12 1.424226
O4 C13 1.420409
O6 C11 1.215640
N7 C14 1.438445
N7 H19 1.003749
N7 C11 1.359147
C8 C9 1.333961
C8 C10 1.483943
C9 C11 1.481294
C9 H15 1.084192
C10 H16 1.091660
C10 H18 1.083096
C10 H17 1.091952
C12 H21 1.089457
C12 H20 1.087484
C12 H22 1.091679
C13 H23 1.091390
C13 H24 1.087408
C13 H25 1.090322
C14 H27 1.086100
C14 H28 1.092389
C14 H26 1.090110

Total SCF energy

Value Units
Total Energy -1047.60677910 Eh
Nuclear Repulsion 1117.46023690 Eh
Electronic Energy -2165.06701600 Eh
One Electron Energy -3657.82501488 Eh
Two Electron Energy 1492.75799887 Eh
Potential Energy -2091.46084857 Eh
Kinetic Energy 1043.85406947 Eh
Virial Ratio 2.00359505
Dispersion correction -0.010444528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.99152 -7.35938 -0.36786
y 3.74943 -2.81887 0.93056
z -6.43631 4.19631 -2.24000
μ [Debye] 6.23588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.6067791 Eh
Final Single Point Energy -1047.61722363
Nuclear Repulsion 1117.4602369 Eh
Dispersion correction -0.010444528 Eh

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