GENERAL INFO

Title: Phenthoate_CONF329_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381537
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H17O4PS2
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 P3 2.080737
S1 C8 1.838041
S2 P3 1.918810
P3 O5 1.599995
P3 O6 1.597190
O4 C16 1.440602
O4 C10 1.315289
O5 C18 1.429940
O6 C19 1.431833
O7 C10 1.202517
C8 H20 1.094858
C8 C10 1.523028
C8 C9 1.502506
C9 C11 1.389679
C9 C12 1.393446
C11 H21 1.083838
C11 C13 1.388880
C12 H22 1.084442
C12 C14 1.385426
C13 C15 1.386520
C13 H23 1.082411
C14 C15 1.389817
C14 H24 1.082416
C15 H25 1.082454
C16 H26 1.091750
C16 C17 1.506187
C16 H27 1.091505
C17 H29 1.090012
C17 H30 1.090107
C17 H28 1.090274
C18 H31 1.086845
C18 H32 1.090539
C18 H33 1.091285
C19 H35 1.086737
C19 H34 1.089609
C19 H36 1.090233

Solvation input

CPCM Dielectric -0.02775934Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1906.37246363 Eh
Nuclear Repulsion 1991.14903206 Eh
Electronic Energy -3897.52149570 Eh
One Electron Energy -6582.71510285 Eh
Two Electron Energy 2685.19360716 Eh
Potential Energy -3807.32416509 Eh
Kinetic Energy 1900.95170145 Eh
Virial Ratio 2.00285160
Dispersion correction -0.018350407 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.65708 16.08396 -2.57312
y -9.03381 8.46587 -0.56793
z -7.42937 6.12560 -1.30377
μ [Debye] 7.47277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1906.37246363 Eh
Final Single Point Energy -1906.39081404
CPCM Dielectric -0.02775934 Eh
Nuclear Repulsion 1991.14903206 Eh
Dispersion correction -0.018350407 Eh

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