GENERAL INFO

Title: Parathion_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381604
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 1.915426
P2 O5 1.588181
P2 O4 1.586313
P2 O3 1.632646
O3 C9 1.362082
O4 C10 1.444447
O5 C11 1.444084
O6 N8 1.210284
O7 N8 1.210431
N8 C14 1.448505
C9 C12 1.389723
C9 C13 1.389708
C10 H20 1.087971
C10 H19 1.091848
C10 C17 1.508293
C11 H21 1.087911
C11 H22 1.091273
C11 C18 1.508102
C12 C15 1.381967
C12 H23 1.080215
C13 C16 1.380786
C13 H24 1.081533
C14 C15 1.387424
C14 C16 1.387874
C15 H25 1.080169
C16 H26 1.080219
C17 H29 1.089508
C17 H28 1.089907
C17 H27 1.090363
C18 H30 1.090380
C18 H32 1.089735
C18 H31 1.090796

Solvation input

CPCM Dielectric -0.02842847Eh

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 -1560.03603618 Eh
Nuclear Repulsion 1690.22907901 Eh
Electronic Energy -3250.26511519 Eh
One Electron Energy -5502.35345601 Eh
Two Electron Energy 2252.08834082 Eh
Potential Energy -3115.27992266 Eh
Kinetic Energy 1555.24388649 Eh
Virial Ratio 2.00308129
Dispersion correction -0.015832595 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.49908 9.35006 -2.14902
y -0.47242 0.36915 -0.10327
z 3.75896 -2.86588 0.89309
μ [Debye] 5.92110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03603618 Eh
Final Single Point Energy -1560.05186877
CPCM Dielectric -0.02842847 Eh
Nuclear Repulsion 1690.22907901 Eh
Dispersion correction -0.015832595 Eh

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