GENERAL INFO

Title: Monocrotophos_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382005
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 1.463733
P1 O3 1.588286
P1 O4 1.605596
P1 O2 1.609309
O2 C8 1.386063
O3 C12 1.420754
O4 C13 1.424521
O6 C11 1.215633
N7 C11 1.359393
N7 C14 1.438258
N7 H19 1.003967
C8 C10 1.483977
C8 C9 1.334055
C9 C11 1.481767
C9 H15 1.084031
C10 H17 1.083236
C10 H16 1.091651
C10 H18 1.091963
C12 H20 1.091296
C12 H21 1.090142
C12 H22 1.087364
C13 H24 1.091052
C13 H23 1.086984
C13 H25 1.088951
C14 H28 1.090527
C14 H27 1.085716
C14 H26 1.092054

Total SCF energy

Value Units
Total Energy -1047.60684368 Eh
Nuclear Repulsion 1118.86377138 Eh
Electronic Energy -2166.47061506 Eh
One Electron Energy -3660.59525186 Eh
Two Electron Energy 1494.12463680 Eh
Potential Energy -2091.46030236 Eh
Kinetic Energy 1043.85345867 Eh
Virial Ratio 2.00359570
Dispersion correction -0.010481872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.13777 -6.78393 -0.64617
y -3.99732 2.50766 -1.48966
z 7.39239 -5.64361 1.74878
μ [Debye] 6.06573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.60684368 Eh
Final Single Point Energy -1047.61732555
Nuclear Repulsion 1118.86377138 Eh
Dispersion correction -0.010481872 Eh

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