GENERAL INFO

Title: Phenthoate_CONF125_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381525
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 2.089344
S1 C8 1.822024
S2 P3 1.923956
P3 O5 1.600821
P3 O6 1.603279
O4 C16 1.443014
O4 C10 1.316786
O5 C18 1.434133
O6 C19 1.436135
O7 C10 1.204833
C8 C9 1.510613
C8 H20 1.090569
C8 C10 1.518573
C9 C12 1.393258
C9 C11 1.389816
C11 H21 1.082839
C11 C13 1.388004
C12 C14 1.386279
C12 H22 1.083496
C13 C15 1.387501
C13 H23 1.081985
C14 H24 1.081905
C14 C15 1.389106
C15 H25 1.082025
C16 H26 1.090253
C16 H27 1.087744
C16 C17 1.510148
C17 H30 1.090251
C17 H29 1.089169
C17 H28 1.089751
C18 H33 1.086943
C18 H32 1.090206
C18 H31 1.089620
C19 H35 1.086270
C19 H34 1.089929
C19 H36 1.090235

Solvation input

CPCM Dielectric -0.03205845Eh

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 -1906.36101105 Eh
Nuclear Repulsion 2014.83793609 Eh
Electronic Energy -3921.19894714 Eh
One Electron Energy -6631.60250792 Eh
Two Electron Energy 2710.40356078 Eh
Potential Energy -3807.31678442 Eh
Kinetic Energy 1900.95577337 Eh
Virial Ratio 2.00284343
Dispersion correction -0.018213195 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.56910 2.29815 -0.27095
y -4.41321 5.16541 0.75219
z 7.49946 -6.91703 0.58243
μ [Debye] 2.51424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1906.36101105 Eh
Final Single Point Energy -1906.37922425
CPCM Dielectric -0.03205845 Eh
Nuclear Repulsion 2014.83793609 Eh
Dispersion correction -0.018213195 Eh

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