GENERAL INFO

Title: edifenphos_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398239
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H15O2PS2
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 C6 1.777765
S1 P3 2.092652
S2 C7 1.777687
S2 P3 2.099266
P3 O4 1.589922
P3 O5 1.482527
O4 C8 1.448690
C6 C11 1.389982
C6 C9 1.391338
C7 C12 1.391415
C7 C10 1.389664
C8 H21 1.092576
C8 H20 1.090725
C8 C13 1.504736
C9 C14 1.386069
C9 H22 1.081495
C10 H23 1.081131
C10 C15 1.387139
C11 C16 1.387817
C11 H24 1.081834
C12 C17 1.386282
C12 H25 1.080858
C13 H26 1.089568
C13 H28 1.089821
C13 H27 1.089862
C14 C18 1.389317
C14 H29 1.081595
C15 C19 1.387732
C15 H30 1.081872
C16 C18 1.387715
C16 H31 1.081821
C17 H32 1.081888
C17 C19 1.389081
C18 H33 1.081790
C19 H34 1.081668

Solvation input

CPCM Dielectric -0.03236908Eh

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 -1830.89312685 Eh
Nuclear Repulsion 1918.45364909 Eh
Electronic Energy -3749.34677595 Eh
One Electron Energy -6332.45627449 Eh
Two Electron Energy 2583.10949854 Eh
Potential Energy -3656.63397009 Eh
Kinetic Energy 1825.74084324 Eh
Virial Ratio 2.00282202
Dispersion correction -0.019329231 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.02316 -1.14210 0.88106
y -1.24826 1.90839 0.66013
z -4.67777 2.59449 -2.08327
μ [Debye] 5.98920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.89312685 Eh
Final Single Point Energy -1830.91245608
CPCM Dielectric -0.03236908 Eh
Nuclear Repulsion 1918.45364909 Eh
Dispersion correction -0.019329231 Eh

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