GENERAL INFO

Title: Quinalphos_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393286
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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
S1 P2 1.915114
P2 O5 1.585782
P2 O4 1.585868
P2 O3 1.645548
O3 C10 1.347105
O4 C11 1.441080
O5 C12 1.441827
N6 C8 1.356321
N6 C10 1.287526
N7 C15 1.294954
N7 C9 1.358073
C8 C13 1.406849
C8 C9 1.412767
C9 C14 1.407705
C10 C15 1.423726
C11 H21 1.090493
C11 C18 1.507279
C11 H20 1.089304
C12 C19 1.507302
C12 H22 1.091236
C12 H23 1.089219
C13 C16 1.370451
C13 H24 1.082446
C14 H25 1.082471
C14 C17 1.369942
C15 H26 1.084424
C16 H27 1.082184
C16 C17 1.408474
C17 H34 1.081972
C18 H30 1.090630
C18 H29 1.090835
C18 H28 1.090248
C19 H32 1.090798
C19 H33 1.090337
C19 H31 1.090263

Solvation input

CPCM Dielectric -0.01903598Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1541.24802663 Eh
Nuclear Repulsion 1775.01264959 Eh
Electronic Energy -3316.26067622 Eh
One Electron Energy -5643.73650899 Eh
Two Electron Energy 2327.47583276 Eh
Potential Energy -3077.62636771 Eh
Kinetic Energy 1536.37834107 Eh
Virial Ratio 2.00316959
Dispersion correction -0.015355204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.28087 -11.99105 0.28982
y 10.63549 -9.87509 0.76040
z -0.47420 0.05553 -0.41867
μ [Debye] 2.32612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.24802663 Eh
Final Single Point Energy -1541.26338184
CPCM Dielectric -0.01903598 Eh
Nuclear Repulsion 1775.01264959 Eh
Dispersion correction -0.015355204 Eh

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