GENERAL INFO

Title: edifenphos_CONF188_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270554
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H15O2PS2
Calculation type: Single point
Method:

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 2.088455
S1 C6 1.781554
S2 P3 2.087714
S2 C7 1.779585
P3 O4 1.595713
P3 O5 1.482627
O4 C8 1.447833
C6 C9 1.390608
C6 C11 1.390116
C7 C10 1.390675
C7 C12 1.390029
C8 C13 1.508197
C8 H20 1.090841
C8 H21 1.088716
C9 C14 1.386878
C9 H22 1.081953
C10 C15 1.387357
C10 H23 1.082410
C11 C16 1.387316
C11 H24 1.081959
C12 C17 1.386800
C12 H25 1.081875
C13 H28 1.090946
C13 H27 1.090324
C13 H26 1.089791
C14 C18 1.388388
C14 H29 1.082155
C15 C19 1.388192
C15 H30 1.082214
C16 C18 1.388481
C16 H31 1.082211
C17 C19 1.388483
C17 H32 1.082221
C18 H33 1.082330
C19 H34 1.082343

Solvation input

CPCM Dielectric -0.02612028Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1830.90517364 Eh
Nuclear Repulsion 1882.48408172 Eh
Electronic Energy -3713.38925536 Eh
One Electron Energy -6260.37407338 Eh
Two Electron Energy 2546.98481802 Eh
Potential Energy -3656.64026353 Eh
Kinetic Energy 1825.73508989 Eh
Virial Ratio 2.00283178
Dispersion correction -0.017460376 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.15454 5.68037 0.52584
y 1.70594 -1.81111 -0.10517
z -13.42260 11.07032 -2.35228
μ [Debye] 6.13242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.90517364 Eh
CPCM Dielectric -0.02612028 Eh
Nuclear Repulsion 1882.48408172 Eh
Dispersion correction -0.017460376 Eh

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