GENERAL INFO

Title: edifenphos_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398232
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 2.092896
S1 C6 1.778479
S2 C7 1.780111
S2 P3 2.095341
P3 O4 1.592276
P3 O5 1.483798
O4 C8 1.451166
C6 C11 1.391100
C6 C9 1.390919
C7 C10 1.389045
C7 C12 1.390647
C8 H21 1.090431
C8 H20 1.087355
C8 C13 1.507310
C9 C14 1.387456
C9 H22 1.081817
C10 C15 1.387340
C10 H23 1.081320
C11 C16 1.386514
C11 H24 1.081503
C12 H25 1.081648
C12 C17 1.386743
C13 H28 1.091049
C13 H27 1.090393
C13 H26 1.090046
C14 C18 1.387499
C14 H29 1.081782
C15 C19 1.387551
C15 H30 1.081784
C16 C18 1.389154
C16 H31 1.081417
C17 C19 1.388928
C17 H32 1.081492
C18 H33 1.081678
C19 H34 1.081739

Solvation input

CPCM Dielectric -0.02870782Eh

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 -1830.89337796 Eh
Nuclear Repulsion 1918.14427164 Eh
Electronic Energy -3749.03764960 Eh
One Electron Energy -6332.25602630 Eh
Two Electron Energy 2583.21837670 Eh
Potential Energy -3656.64642831 Eh
Kinetic Energy 1825.75305035 Eh
Virial Ratio 2.00281546
Dispersion correction -0.019461735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.24756 -1.51522 0.73234
y 0.41820 -0.18348 0.23472
z 6.85828 -7.01646 -0.15818
μ [Debye] 1.99564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.89337796 Eh
Final Single Point Energy -1830.9128397
CPCM Dielectric -0.02870782 Eh
Nuclear Repulsion 1918.14427164 Eh
Dispersion correction -0.019461735 Eh

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