GENERAL INFO

Title: Parathion_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381677
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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 1.911986
P2 O3 1.633169
P2 O5 1.587756
P2 O4 1.588647
O3 C9 1.359185
O4 C10 1.444080
O5 C11 1.445283
O6 N8 1.209405
O7 N8 1.209403
N8 C14 1.447955
C9 C12 1.392892
C9 C13 1.392104
C10 H19 1.091792
C10 H20 1.088323
C10 C17 1.508600
C11 H21 1.088379
C11 H22 1.092062
C11 C18 1.509213
C12 C15 1.378481
C12 H23 1.082048
C13 C16 1.382352
C13 H24 1.079676
C14 C15 1.388664
C14 C16 1.385729
C15 H25 1.080638
C16 H26 1.080306
C17 H29 1.090608
C17 H27 1.090749
C17 H28 1.090641
C18 H31 1.090731
C18 H30 1.091174
C18 H32 1.090736

Solvation input

CPCM Dielectric -0.02269123Eh

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 -1560.04665551 Eh
Nuclear Repulsion 1689.51472465 Eh
Electronic Energy -3249.56138017 Eh
One Electron Energy -5500.77187512 Eh
Two Electron Energy 2251.21049496 Eh
Potential Energy -3115.27719093 Eh
Kinetic Energy 1555.23053542 Eh
Virial Ratio 2.00309672
Dispersion correction -0.015789085 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.92202 7.44828 -1.47375
y 0.14500 -0.13396 0.01104
z 0.38457 -0.08280 0.30176
μ [Debye] 3.82379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04665551 Eh
Final Single Point Energy -1560.0624446
CPCM Dielectric -0.02269123 Eh
Nuclear Repulsion 1689.51472465 Eh
Dispersion correction -0.015789085 Eh

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