GENERAL INFO

Title: Parathion_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381627
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 1.916216
P2 O5 1.588120
P2 O4 1.585564
P2 O3 1.626469
O3 C9 1.361182
O4 C10 1.448070
O5 C11 1.445568
O6 N8 1.210544
O7 N8 1.210047
N8 C14 1.447217
C9 C12 1.390387
C9 C13 1.390419
C10 C17 1.506999
C10 H20 1.088979
C10 H19 1.092255
C11 H22 1.091247
C11 C18 1.508806
C11 H21 1.087338
C12 H23 1.081561
C12 C15 1.378565
C13 C16 1.382541
C13 H24 1.081195
C14 C16 1.386733
C14 C15 1.388359
C15 H25 1.079772
C16 H26 1.080403
C17 H29 1.090330
C17 H28 1.089892
C17 H27 1.090582
C18 H31 1.090455
C18 H30 1.089689
C18 H32 1.089614

Solvation input

CPCM Dielectric -0.02669708Eh

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 -1560.03846439 Eh
Nuclear Repulsion 1673.62209675 Eh
Electronic Energy -3233.66056114 Eh
One Electron Energy -5469.41565019 Eh
Two Electron Energy 2235.75508905 Eh
Potential Energy -3115.28897881 Eh
Kinetic Energy 1555.25051442 Eh
Virial Ratio 2.00307857
Dispersion correction -0.014931526 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.85609 14.75233 -3.10376
y -0.32736 -0.13098 -0.45834
z 1.38075 -0.50061 0.88014
μ [Debye] 8.28253

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03846439 Eh
Final Single Point Energy -1560.05339591
CPCM Dielectric -0.02669708 Eh
Nuclear Repulsion 1673.62209675 Eh
Dispersion correction -0.014931526 Eh

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