GENERAL INFO

Title: edifenphos_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398236
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 P3 2.089902
S1 C6 1.776186
S2 P3 2.082614
S2 C7 1.778934
P3 O5 1.485206
P3 O4 1.593053
O4 C8 1.450142
C6 C11 1.391038
C6 C9 1.391067
C7 C10 1.389963
C7 C12 1.390956
C8 H20 1.087588
C8 H21 1.090539
C8 C13 1.508475
C9 C14 1.387366
C9 H22 1.082177
C10 C15 1.387444
C10 H23 1.081634
C11 C16 1.386927
C11 H24 1.080859
C12 C17 1.387121
C12 H25 1.081307
C13 H27 1.089862
C13 H26 1.089619
C13 H28 1.090228
C14 H29 1.081785
C14 C18 1.387530
C15 H30 1.081789
C15 C19 1.387971
C16 C18 1.388534
C16 H31 1.081766
C17 C19 1.388759
C17 H32 1.081709
C18 H33 1.081845
C19 H34 1.081918

Solvation input

CPCM Dielectric -0.03011283Eh

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 -1830.89453092 Eh
Nuclear Repulsion 1916.42378831 Eh
Electronic Energy -3747.31831922 Eh
One Electron Energy -6328.10949933 Eh
Two Electron Energy 2580.79118011 Eh
Potential Energy -3656.63851406 Eh
Kinetic Energy 1825.74398314 Eh
Virial Ratio 2.00282107
Dispersion correction -0.019231575 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.22816 0.88173 1.10989
y 7.86590 -6.14492 1.72098
z 0.68392 -1.35856 -0.67464
μ [Debye] 5.48038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.89453092 Eh
Final Single Point Energy -1830.91376249
CPCM Dielectric -0.03011283 Eh
Nuclear Repulsion 1916.42378831 Eh
Dispersion correction -0.019231575 Eh

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