GENERAL INFO

Title: Parathion_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381652
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 1.917939
P2 O4 1.588269
P2 O5 1.585757
P2 O3 1.627136
O3 C9 1.369827
O4 C10 1.443352
O5 C11 1.443852
O6 N8 1.208707
O7 N8 1.208547
N8 C14 1.452302
C9 C13 1.387609
C9 C12 1.387719
C10 C17 1.508396
C10 H19 1.088594
C10 H20 1.091693
C11 C18 1.505760
C11 H21 1.092000
C11 H22 1.090599
C12 C15 1.382019
C12 H23 1.081488
C13 C16 1.382677
C13 H24 1.081109
C14 C15 1.387360
C14 C16 1.387300
C15 H25 1.080299
C16 H26 1.080257
C17 H29 1.090053
C17 H28 1.090581
C17 H27 1.090623
C18 H30 1.090308
C18 H31 1.090256
C18 H32 1.090497

Solvation input

CPCM Dielectric -0.02177476Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.04769144 Eh
Nuclear Repulsion 1663.86943233 Eh
Electronic Energy -3223.91712377 Eh
One Electron Energy -5450.08302546 Eh
Two Electron Energy 2226.16590169 Eh
Potential Energy -3115.29609318 Eh
Kinetic Energy 1555.24840174 Eh
Virial Ratio 2.00308587
Dispersion correction -0.014334389 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.77887 23.91827 -2.86060
y 0.30665 -0.65706 -0.35041
z 2.56402 -1.68138 0.88264
μ [Debye] 7.66127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04769144 Eh
Final Single Point Energy -1560.06202583
CPCM Dielectric -0.02177476 Eh
Nuclear Repulsion 1663.86943233 Eh
Dispersion correction -0.014334389 Eh

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