GENERAL INFO

Title: edifenphos_CONF199_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398271
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 1.779234
S1 P3 2.099116
S2 P3 2.089267
S2 C7 1.779722
P3 O4 1.590672
P3 O5 1.484955
O4 C8 1.449004
C6 C11 1.391413
C6 C9 1.390208
C7 C10 1.390946
C7 C12 1.389265
C8 H20 1.092237
C8 H21 1.087768
C8 C13 1.508575
C9 C14 1.387885
C9 H22 1.081995
C10 C15 1.386919
C10 H23 1.081478
C11 H24 1.081083
C11 C16 1.386401
C12 H25 1.081165
C12 C17 1.387576
C13 H28 1.089451
C13 H26 1.089653
C13 H27 1.090043
C14 C18 1.387592
C14 H29 1.081821
C15 C19 1.389070
C15 H30 1.081879
C16 C18 1.389293
C16 H31 1.081855
C17 C19 1.387814
C17 H32 1.081902
C18 H33 1.081901
C19 H34 1.081920

Solvation input

CPCM Dielectric -0.03035512Eh

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 -1830.89217348 Eh
Nuclear Repulsion 1925.26410744 Eh
Electronic Energy -3756.15628092 Eh
One Electron Energy -6346.53755554 Eh
Two Electron Energy 2590.38127462 Eh
Potential Energy -3656.63018454 Eh
Kinetic Energy 1825.73801105 Eh
Virial Ratio 2.00282306
Dispersion correction -0.019604312 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.54563 -1.86895 0.67668
y 1.21941 -0.38637 0.83304
z 6.94433 -7.32849 -0.38416
μ [Debye] 2.89745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.89217348 Eh
Final Single Point Energy -1830.91177779
CPCM Dielectric -0.03035512 Eh
Nuclear Repulsion 1925.26410744 Eh
Dispersion correction -0.019604312 Eh

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