GENERAL INFO

Title: Parathion_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381625
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 1.911867
P2 O4 1.582564
P2 O5 1.586815
P2 O3 1.637371
O3 C9 1.360703
O4 C10 1.453093
O5 C11 1.446267
O6 N8 1.210589
O7 N8 1.210500
N8 C14 1.447358
C9 C13 1.390512
C9 C12 1.391169
C10 H20 1.090541
C10 C17 1.506571
C10 H19 1.088538
C11 C18 1.508601
C11 H22 1.091202
C11 H21 1.087862
C12 C15 1.381572
C12 H23 1.080714
C13 C16 1.379943
C13 H24 1.081567
C14 C15 1.386911
C14 C16 1.388289
C15 H25 1.080026
C16 H26 1.080166
C17 H27 1.089827
C17 H28 1.090485
C17 H29 1.089364
C18 H31 1.089635
C18 H32 1.090302
C18 H30 1.090202

Solvation input

CPCM Dielectric -0.02935856Eh

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 -1560.03861774 Eh
Nuclear Repulsion 1685.80050637 Eh
Electronic Energy -3245.83912411 Eh
One Electron Energy -5493.48086395 Eh
Two Electron Energy 2247.64173984 Eh
Potential Energy -3115.27207979 Eh
Kinetic Energy 1555.23346205 Eh
Virial Ratio 2.00308967
Dispersion correction -0.015768172 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.85387 12.00245 -2.85142
y -2.74788 2.14211 -0.60577
z 10.06733 -7.95238 2.11494
μ [Debye] 9.15419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03861774 Eh
Final Single Point Energy -1560.05438591
CPCM Dielectric -0.02935856 Eh
Nuclear Repulsion 1685.80050637 Eh
Dispersion correction -0.015768172 Eh

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