GENERAL INFO

Title: Parathion_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381599
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 1.916580
P2 O4 1.588469
P2 O3 1.625640
P2 O5 1.587178
O3 C9 1.371755
O4 C10 1.445307
O5 C11 1.445081
O6 N8 1.209818
O7 N8 1.209714
N8 C14 1.450691
C9 C13 1.387283
C9 C12 1.387622
C10 C17 1.508200
C10 H20 1.091343
C10 H19 1.087982
C11 H21 1.088061
C11 C18 1.507686
C11 H22 1.091364
C12 C15 1.381794
C12 H23 1.080657
C13 H24 1.081424
C13 C16 1.382052
C14 C16 1.387707
C14 C15 1.387369
C15 H25 1.079907
C16 H26 1.080072
C17 H27 1.089648
C17 H28 1.090245
C17 H29 1.090448
C18 H30 1.090423
C18 H32 1.090156
C18 H31 1.089690

Solvation input

CPCM Dielectric -0.02532870Eh

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 -1560.03855688 Eh
Nuclear Repulsion 1675.73488118 Eh
Electronic Energy -3235.77343805 Eh
One Electron Energy -5473.88865730 Eh
Two Electron Energy 2238.11521924 Eh
Potential Energy -3115.29959916 Eh
Kinetic Energy 1555.26104228 Eh
Virial Ratio 2.00307184
Dispersion correction -0.014671372 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.16164 19.23990 -2.92174
y -1.88413 1.34624 -0.53789
z 2.26517 -1.51119 0.75398
μ [Debye] 7.79068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03855688 Eh
Final Single Point Energy -1560.05322825
CPCM Dielectric -0.0253287 Eh
Nuclear Repulsion 1675.73488118 Eh
Dispersion correction -0.014671372 Eh

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