GENERAL INFO

Title: Parathion_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381607
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 1.912574
P2 O4 1.587495
P2 O5 1.583590
P2 O3 1.635374
O3 C9 1.359715
O4 C10 1.445753
O5 C11 1.450520
O6 N8 1.210597
O7 N8 1.210512
N8 C14 1.447365
C9 C13 1.390590
C9 C12 1.390578
C10 H19 1.091116
C10 H20 1.088013
C10 C17 1.508136
C11 H21 1.087957
C11 C18 1.507655
C11 H22 1.090892
C12 C15 1.382250
C12 H23 1.080795
C13 C16 1.379189
C13 H24 1.081404
C14 C16 1.388584
C14 C15 1.386625
C15 H25 1.079910
C16 H26 1.079827
C17 H28 1.090181
C17 H27 1.089589
C17 H29 1.090227
C18 H31 1.089435
C18 H32 1.090345
C18 H30 1.089075

Solvation input

CPCM Dielectric -0.02986814Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.03730325 Eh
Nuclear Repulsion 1682.15221178 Eh
Electronic Energy -3242.18951503 Eh
One Electron Energy -5486.13048464 Eh
Two Electron Energy 2243.94096961 Eh
Potential Energy -3115.27542516 Eh
Kinetic Energy 1555.23812191 Eh
Virial Ratio 2.00308582
Dispersion correction -0.015480820 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.61633 15.02569 -2.59064
y -4.95679 3.71350 -1.24329
z 10.34115 -8.62996 1.71119
μ [Debye] 8.50091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03730325 Eh
Final Single Point Energy -1560.05278407
CPCM Dielectric -0.02986814 Eh
Nuclear Repulsion 1682.15221178 Eh
Dispersion correction -0.015480820 Eh

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