GENERAL INFO

Title: Monocrotophos_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381960
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 1.583718
P1 O5 1.476601
P1 O2 1.611520
P1 O4 1.585015
O2 C8 1.382995
O3 C12 1.437171
O4 C13 1.436613
O6 C11 1.231896
N7 C11 1.337150
N7 C14 1.444448
N7 H19 1.007264
C8 C10 1.486311
C8 C9 1.333163
C9 C11 1.481075
C9 H15 1.084351
C10 H18 1.085431
C10 H17 1.091902
C10 H16 1.090964
C12 H20 1.085919
C12 H22 1.089652
C12 H21 1.089079
C13 H24 1.086114
C13 H23 1.090027
C13 H25 1.088959
C14 H27 1.090727
C14 H28 1.088097
C14 H26 1.085480

Solvation input

CPCM Dielectric -0.05028047Eh

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 -1047.62572294 Eh
Nuclear Repulsion 1117.73172539 Eh
Electronic Energy -2165.35744833 Eh
One Electron Energy -3658.83109786 Eh
Two Electron Energy 1493.47364953 Eh
Potential Energy -2091.41293235 Eh
Kinetic Energy 1043.78720941 Eh
Virial Ratio 2.00367749
Dispersion correction -0.010837053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.91006 -6.41314 -1.50308
y -3.25554 1.84237 -1.41317
z 6.40260 -4.41733 1.98527
μ [Debye] 7.27754

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62572294 Eh
Final Single Point Energy -1047.63655999
CPCM Dielectric -0.05028047 Eh
Nuclear Repulsion 1117.73172539 Eh
Dispersion correction -0.010837053 Eh

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