GENERAL INFO

Title: Monocrotophos_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381965
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 1.583645
P1 O2 1.604254
P1 O5 1.475409
P1 O3 1.588580
O2 C8 1.391427
O3 C12 1.435308
O4 C13 1.436290
O6 C11 1.232065
N7 C14 1.442646
N7 H19 1.006074
N7 C11 1.339543
C8 C9 1.333115
C8 C10 1.486745
C9 H15 1.084121
C9 C11 1.475861
C10 H17 1.089493
C10 H16 1.084548
C10 H18 1.091904
C12 H20 1.088584
C12 H22 1.089330
C12 H21 1.085739
C13 H24 1.086111
C13 H23 1.089785
C13 H25 1.088860
C14 H28 1.085665
C14 H26 1.088689
C14 H27 1.090812

Solvation input

CPCM Dielectric -0.04906301Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1047.62816643 Eh
Nuclear Repulsion 1121.41974473 Eh
Electronic Energy -2169.04791116 Eh
One Electron Energy -3666.37858940 Eh
Two Electron Energy 1497.33067824 Eh
Potential Energy -2091.42459361 Eh
Kinetic Energy 1043.79642718 Eh
Virial Ratio 2.00367096
Dispersion correction -0.011082273 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.92295 -6.55849 0.36446
y -6.48866 6.20697 -0.28169
z 2.08758 -0.89024 1.19735
μ [Debye] 3.26087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62816643 Eh
Final Single Point Energy -1047.6392487
CPCM Dielectric -0.04906301 Eh
Nuclear Repulsion 1121.41974473 Eh
Dispersion correction -0.011082273 Eh

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