GENERAL INFO

Title: Dicrotophos_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385130
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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 1.474995
P1 O4 1.586224
P1 O2 1.608731
P1 O3 1.586562
O2 C8 1.378037
O3 C14 1.433337
O4 C15 1.434376
O6 C10 1.230362
N7 C12 1.445965
N7 C13 1.448020
N7 C10 1.349404
C8 C11 1.486673
C8 C9 1.335701
C9 H16 1.083702
C9 C10 1.479523
C11 H19 1.083683
C11 H18 1.091881
C11 H17 1.091135
C12 H22 1.092972
C12 H20 1.086028
C12 H21 1.090779
C13 H25 1.086985
C13 H23 1.089883
C13 H24 1.093100
C14 H26 1.089740
C14 H28 1.090705
C14 H27 1.087060
C15 H31 1.090506
C15 H30 1.086856
C15 H29 1.089855

Solvation input

CPCM Dielectric -0.03389861Eh

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 -1086.93301229 Eh
Nuclear Repulsion 1227.43123233 Eh
Electronic Energy -2314.36424462 Eh
One Electron Energy -3930.19983377 Eh
Two Electron Energy 1615.83558915 Eh
Potential Energy -2169.82219478 Eh
Kinetic Energy 1082.88918249 Eh
Virial Ratio 2.00373430
Dispersion correction -0.011980836 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.36790 -10.15854 -0.79064
y 3.85972 -3.37095 0.48876
z -4.57641 2.76586 -1.81056
μ [Debye] 5.17312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93301229 Eh
Final Single Point Energy -1086.94499313
CPCM Dielectric -0.03389861 Eh
Nuclear Repulsion 1227.43123233 Eh
Dispersion correction -0.011980836 Eh

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