GENERAL INFO

Title: Fenthion_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383417
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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 C14 1.811511
S1 C9 1.773777
S2 P3 1.915157
P3 O4 1.615571
P3 O6 1.591066
P3 O5 1.591565
O4 C8 1.383463
O5 C15 1.433313
O6 C16 1.433769
C7 C10 1.392349
C7 C13 1.496746
C7 C9 1.402562
C8 C10 1.384237
C8 C11 1.382575
C9 C12 1.392269
C10 H17 1.083144
C11 C12 1.385574
C11 H18 1.081630
C12 H19 1.081921
C13 H21 1.088801
C13 H22 1.091409
C13 H20 1.089772
C14 H23 1.087863
C14 H24 1.089412
C14 H25 1.087859
C15 H26 1.086367
C15 H28 1.089829
C15 H27 1.089804
C16 H31 1.089672
C16 H29 1.086416
C16 H30 1.089421

Solvation input

CPCM Dielectric -0.02104629Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1753.69835769 Eh
Nuclear Repulsion 1536.17295996 Eh
Electronic Energy -3289.87131765 Eh
One Electron Energy -5467.82626561 Eh
Two Electron Energy 2177.95494796 Eh
Potential Energy -3502.54251819 Eh
Kinetic Energy 1748.84416050 Eh
Virial Ratio 2.00277566
Dispersion correction -0.013495563 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.57922 6.33579 0.75658
y 6.24393 -5.41923 0.82470
z -5.18432 4.77635 -0.40797
μ [Debye] 3.02782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69835769 Eh
Final Single Point Energy -1753.71185325
CPCM Dielectric -0.02104629 Eh
Nuclear Repulsion 1536.17295996 Eh
Dispersion correction -0.013495563 Eh

Report data Creative Commons License
This HTML file Creative Commons License