GENERAL INFO

Title: Monocrotophos_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381963
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 1.478302
P1 O3 1.581903
P1 O2 1.607634
P1 O4 1.590091
O2 C8 1.393546
O3 C12 1.436232
O4 C13 1.436094
O6 C11 1.232065
N7 C14 1.442754
N7 H19 1.007214
N7 C11 1.340453
C8 C9 1.334729
C8 C10 1.482799
C9 C11 1.477443
C9 H15 1.084069
C10 H18 1.092486
C10 H17 1.082937
C10 H16 1.090744
C12 H21 1.089754
C12 H22 1.086035
C12 H20 1.089310
C13 H25 1.086229
C13 H24 1.089051
C13 H23 1.088600
C14 H26 1.090929
C14 H27 1.085777
C14 H28 1.089359

Solvation input

CPCM Dielectric -0.04709392Eh

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 -1047.62713921 Eh
Nuclear Repulsion 1118.81159517 Eh
Electronic Energy -2166.43873438 Eh
One Electron Energy -3661.18606239 Eh
Two Electron Energy 1494.74732801 Eh
Potential Energy -2091.41544586 Eh
Kinetic Energy 1043.78830665 Eh
Virial Ratio 2.00367779
Dispersion correction -0.010868131 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.71822 -7.39200 -0.67378
y 6.45734 -3.75411 2.70324
z -0.07635 1.71917 1.64282
μ [Debye] 8.22079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62713921 Eh
Final Single Point Energy -1047.63800734
CPCM Dielectric -0.04709392 Eh
Nuclear Repulsion 1118.81159517 Eh
Dispersion correction -0.010868131 Eh

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