GENERAL INFO

Title: Phenthoate_CONF141_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381519
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 C8 1.835395
S1 P3 2.097054
S2 P3 1.918914
P3 O5 1.601353
P3 O6 1.592708
O4 C10 1.313769
O4 C16 1.444421
O5 C18 1.433209
O6 C19 1.434330
O7 C10 1.206363
C8 C10 1.517919
C8 H20 1.090536
C8 C9 1.506964
C9 C11 1.390395
C9 C12 1.392963
C11 H21 1.082633
C11 C13 1.389011
C12 C14 1.385778
C12 H22 1.082411
C13 H23 1.082068
C13 C15 1.386533
C14 H24 1.082055
C14 C15 1.390004
C15 H25 1.082105
C16 H27 1.091207
C16 C17 1.505895
C16 H26 1.090907
C17 H30 1.089839
C17 H29 1.089567
C17 H28 1.089904
C18 H33 1.086236
C18 H32 1.090318
C18 H31 1.089800
C19 H35 1.090348
C19 H34 1.088928
C19 H36 1.086505

Solvation input

CPCM Dielectric -0.03034688Eh

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 -1906.36093896 Eh
Nuclear Repulsion 2010.43807811 Eh
Electronic Energy -3916.79901706 Eh
One Electron Energy -6622.06127735 Eh
Two Electron Energy 2705.26226028 Eh
Potential Energy -3807.31980798 Eh
Kinetic Energy 1900.95886903 Eh
Virial Ratio 2.00284176
Dispersion correction -0.018456799 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.56115 6.64565 0.08450
y -9.52154 8.88520 -0.63634
z 1.60293 -1.04205 0.56088
μ [Debye] 2.16673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1906.36093896 Eh
Final Single Point Energy -1906.37939575
CPCM Dielectric -0.03034688 Eh
Nuclear Repulsion 2010.43807811 Eh
Dispersion correction -0.018456799 Eh

Report data Creative Commons License
This HTML file Creative Commons License