GENERAL INFO

Title: Parathion_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381617
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 1.918918
P2 O3 1.631881
P2 O4 1.587285
P2 O5 1.585110
O3 C9 1.371462
O4 C10 1.446630
O5 C11 1.444070
O6 N8 1.209881
O7 N8 1.209483
N8 C14 1.449802
C9 C13 1.387405
C9 C12 1.387385
C10 C17 1.507566
C10 H20 1.088300
C10 H19 1.090649
C11 H21 1.087985
C11 C18 1.508179
C11 H22 1.091386
C12 C15 1.381800
C12 H23 1.080665
C13 C16 1.381081
C13 H24 1.081324
C14 C15 1.387007
C14 C16 1.387836
C15 H25 1.079948
C16 H26 1.079816
C17 H29 1.089853
C17 H27 1.090459
C17 H28 1.090542
C18 H30 1.090403
C18 H32 1.090073
C18 H31 1.089598

Solvation input

CPCM Dielectric -0.02511915Eh

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 -1560.03740631 Eh
Nuclear Repulsion 1697.28131994 Eh
Electronic Energy -3257.31872625 Eh
One Electron Energy -5516.76325694 Eh
Two Electron Energy 2259.44453069 Eh
Potential Energy -3115.30146822 Eh
Kinetic Energy 1555.26406190 Eh
Virial Ratio 2.00306915
Dispersion correction -0.015879088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.43537 11.15290 -2.28246
y -1.42026 0.76353 -0.65673
z 1.31306 -0.66883 0.64423
μ [Debye] 6.25507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.03740631 Eh
Final Single Point Energy -1560.0532854
CPCM Dielectric -0.02511915 Eh
Nuclear Repulsion 1697.28131994 Eh
Dispersion correction -0.015879088 Eh

Report data Creative Commons License
This HTML file Creative Commons License