GENERAL INFO

Title: Monocrotophos_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382006
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 O2 1.609338
P1 O4 1.592075
P1 O3 1.592021
P1 O5 1.469062
O2 C8 1.386239
O3 C12 1.423429
O4 C13 1.424706
O6 C11 1.215941
N7 C11 1.359165
N7 H19 1.003921
N7 C14 1.438324
C8 C9 1.334193
C8 C10 1.483954
C9 C11 1.482068
C9 H15 1.084332
C10 H17 1.083181
C10 H16 1.091635
C10 H18 1.091951
C12 H21 1.090381
C12 H20 1.091297
C12 H22 1.087219
C13 H23 1.087244
C13 H24 1.090834
C13 H25 1.089662
C14 H27 1.085883
C14 H26 1.091291
C14 H28 1.091596

Total SCF energy

Value Units
Total Energy -1047.60871854 Eh
Nuclear Repulsion 1114.60893009 Eh
Electronic Energy -2162.21764863 Eh
One Electron Energy -3652.25225471 Eh
Two Electron Energy 1490.03460608 Eh
Potential Energy -2091.46511332 Eh
Kinetic Energy 1043.85639478 Eh
Virial Ratio 2.00359467
Dispersion correction -0.010238821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.46315 -6.22801 -0.76486
y 0.50914 -1.13242 -0.62328
z 2.69946 -1.47296 1.22651
μ [Debye] 4.00106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60871854 Eh
Final Single Point Energy -1047.61895736
Nuclear Repulsion 1114.60893009 Eh
Dispersion correction -0.010238821 Eh

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