GENERAL INFO

Title: Monocrotophos_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381973
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 O3 1.589364
P1 O2 1.604610
P1 O5 1.476248
P1 O4 1.582857
O2 C8 1.387168
O3 C12 1.435209
O4 C13 1.437467
O6 C11 1.232830
N7 C14 1.442859
N7 H19 1.007008
N7 C11 1.340599
C8 C9 1.334836
C8 C10 1.485927
C9 H15 1.084304
C9 C11 1.476034
C10 H18 1.089987
C10 H17 1.083857
C10 H16 1.092107
C12 H21 1.090064
C12 H22 1.088947
C12 H20 1.086107
C13 H24 1.086155
C13 H23 1.089547
C13 H25 1.088753
C14 H26 1.085599
C14 H27 1.089837
C14 H28 1.090279

Solvation input

CPCM Dielectric -0.04864443Eh

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 -1047.62788772 Eh
Nuclear Repulsion 1111.21093989 Eh
Electronic Energy -2158.83882761 Eh
One Electron Energy -3646.01986790 Eh
Two Electron Energy 1487.18104029 Eh
Potential Energy -2091.40522255 Eh
Kinetic Energy 1043.77733484 Eh
Virial Ratio 2.00368906
Dispersion correction -0.010783228 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.46142 -6.33617 0.12525
y -5.15594 5.14421 -0.01172
z -2.19502 2.01697 -0.17804
μ [Debye] 0.55411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62788772 Eh
Final Single Point Energy -1047.63867095
CPCM Dielectric -0.04864443 Eh
Nuclear Repulsion 1111.21093989 Eh
Dispersion correction -0.010783228 Eh

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