GENERAL INFO

Title: Parathion_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381667
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 1.916131
P2 O3 1.628437
P2 O4 1.586603
P2 O5 1.584462
O3 C9 1.358980
O4 C10 1.443263
O5 C11 1.446779
O6 N8 1.209169
O7 N8 1.209441
N8 C14 1.448673
C9 C12 1.391422
C9 C13 1.391309
C10 C17 1.508592
C10 H19 1.088265
C10 H20 1.091886
C11 H22 1.089617
C11 H21 1.092259
C11 C18 1.507174
C12 H23 1.082041
C12 C15 1.379597
C13 C16 1.381883
C13 H24 1.080557
C14 C16 1.386243
C14 C15 1.388698
C15 H25 1.080439
C16 H26 1.080439
C17 H29 1.090119
C17 H28 1.090481
C17 H27 1.090478
C18 H31 1.090543
C18 H32 1.090072
C18 H30 1.090690

Solvation input

CPCM Dielectric -0.02278822Eh

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 -1560.04755056 Eh
Nuclear Repulsion 1661.78744085 Eh
Electronic Energy -3221.83499141 Eh
One Electron Energy -5445.75001054 Eh
Two Electron Energy 2223.91501913 Eh
Potential Energy -3115.29439219 Eh
Kinetic Energy 1555.24684163 Eh
Virial Ratio 2.00308678
Dispersion correction -0.014599997 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.88760 23.73225 -3.15535
y -0.65078 0.27084 -0.37994
z 1.37132 -0.50255 0.86877
μ [Debye] 8.37457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.04755056 Eh
Final Single Point Energy -1560.06215056
CPCM Dielectric -0.02278822 Eh
Nuclear Repulsion 1661.78744085 Eh
Dispersion correction -0.014599997 Eh

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