GENERAL INFO

Title: Monocrotophos_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382000
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 O4 1.591667
P1 O2 1.608840
P1 O5 1.470952
P1 O3 1.590239
O2 C8 1.381276
O3 C12 1.423380
O4 C13 1.424172
O6 C11 1.217159
N7 C14 1.439840
N7 H19 1.003437
N7 C11 1.356297
C8 C9 1.335416
C8 C10 1.485016
C9 C11 1.480925
C9 H15 1.083152
C10 H17 1.091898
C10 H18 1.083269
C10 H16 1.091873
C12 H20 1.089860
C12 H22 1.086957
C12 H21 1.091122
C13 H25 1.090022
C13 H23 1.091107
C13 H24 1.087146
C14 H27 1.089251
C14 H26 1.091147
C14 H28 1.087241

Total SCF energy

Value Units
Total Energy -1047.61020877 Eh
Nuclear Repulsion 1116.79368237 Eh
Electronic Energy -2164.40389114 Eh
One Electron Energy -3656.64643296 Eh
Two Electron Energy 1492.24254182 Eh
Potential Energy -2091.46656891 Eh
Kinetic Energy 1043.85636014 Eh
Virial Ratio 2.00359614
Dispersion correction -0.010112489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.29004 -6.22685 -0.93681
y 2.45242 -1.73982 0.71260
z -0.04958 0.33421 0.28464
μ [Debye] 3.07803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.61020877 Eh
Final Single Point Energy -1047.62032126
Nuclear Repulsion 1116.79368237 Eh
Dispersion correction -0.010112489 Eh

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