GENERAL INFO

Title: Parathion_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381664
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 1.917415
P2 O3 1.626589
P2 O4 1.585855
P2 O5 1.587621
O3 C9 1.369332
O4 C10 1.446386
O5 C11 1.443147
O6 N8 1.208687
O7 N8 1.208683
N8 C14 1.452579
C9 C13 1.387714
C9 C12 1.387566
C10 H20 1.092232
C10 H19 1.089348
C10 C17 1.506499
C11 C18 1.508021
C11 H21 1.091761
C11 H22 1.088580
C12 C15 1.382603
C12 H23 1.081665
C13 H24 1.081099
C13 C16 1.382268
C14 C15 1.387387
C14 C16 1.387413
C15 H25 1.080258
C16 H26 1.080306
C17 H27 1.090397
C17 H29 1.089732
C17 H28 1.090782
C18 H30 1.090131
C18 H31 1.090726
C18 H32 1.090621

Solvation input

CPCM Dielectric -0.02205872Eh

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 -1560.04739756 Eh
Nuclear Repulsion 1669.65588582 Eh
Electronic Energy -3229.70328338 Eh
One Electron Energy -5461.68078675 Eh
Two Electron Energy 2231.97750336 Eh
Potential Energy -3115.30042635 Eh
Kinetic Energy 1555.25302878 Eh
Virial Ratio 2.00308269
Dispersion correction -0.014704643 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.21672 23.35055 -2.86617
y -0.64190 0.71968 0.07778
z 0.63498 0.32258 0.95756
μ [Debye] 7.68360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04739756 Eh
Final Single Point Energy -1560.06210221
CPCM Dielectric -0.02205872 Eh
Nuclear Repulsion 1669.65588582 Eh
Dispersion correction -0.014704643 Eh

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