GENERAL INFO

Title: Monocrotophos_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381988
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 1.583671
P1 O2 1.605364
P1 O5 1.473049
P1 O3 1.590662
O2 C8 1.387596
O3 C12 1.432643
O4 C13 1.434302
O6 C11 1.227745
N7 C11 1.345106
N7 H19 1.007249
N7 C14 1.440257
C8 C9 1.334376
C8 C10 1.484601
C9 C11 1.479486
C9 H15 1.084511
C10 H18 1.091287
C10 H17 1.083446
C10 H16 1.092563
C12 H21 1.090792
C12 H20 1.087629
C12 H22 1.089941
C13 H24 1.086952
C13 H23 1.090358
C13 H25 1.089703
C14 H27 1.085958
C14 H28 1.091301
C14 H26 1.090278

Solvation input

CPCM Dielectric -0.03804118Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1047.62864681 Eh
Nuclear Repulsion 1119.85830038 Eh
Electronic Energy -2167.48694719 Eh
One Electron Energy -3663.04442457 Eh
Two Electron Energy 1495.55747738 Eh
Potential Energy -2091.41253906 Eh
Kinetic Energy 1043.78389225 Eh
Virial Ratio 2.00368348
Dispersion correction -0.010895641 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.19146 -6.21786 -0.02640
y -6.99560 6.28514 -0.71046
z 2.74784 -1.31590 1.43193
μ [Debye] 4.06360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62864681 Eh
Final Single Point Energy -1047.63954245
CPCM Dielectric -0.03804118 Eh
Nuclear Repulsion 1119.85830038 Eh
Dispersion correction -0.010895641 Eh

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