GENERAL INFO

Title: edifenphos_CONF310_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398311
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 1.781600
S1 P3 2.093837
S2 P3 2.089425
S2 C7 1.780499
P3 O5 1.485080
P3 O4 1.596909
O4 C8 1.448652
C6 C11 1.390624
C6 C9 1.390138
C7 C10 1.390502
C7 C12 1.390071
C8 H21 1.089111
C8 H20 1.090846
C8 C13 1.507565
C9 H22 1.081821
C9 C14 1.386933
C10 C15 1.386902
C10 H23 1.081713
C11 C16 1.387501
C11 H24 1.082150
C12 C17 1.387536
C12 H25 1.082026
C13 H27 1.091232
C13 H28 1.089922
C13 H26 1.090582
C14 C18 1.388552
C14 H29 1.082102
C15 H30 1.082101
C15 C19 1.388864
C16 C18 1.388438
C16 H31 1.082255
C17 H32 1.082172
C17 C19 1.387901
C18 H33 1.082366
C19 H34 1.082312

Solvation input

CPCM Dielectric -0.02446736Eh

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 -1830.90426676 Eh
Nuclear Repulsion 1879.94131628 Eh
Electronic Energy -3710.84558304 Eh
One Electron Energy -6255.39959070 Eh
Two Electron Energy 2544.55400767 Eh
Potential Energy -3656.62785039 Eh
Kinetic Energy 1825.72358364 Eh
Virial Ratio 2.00283761
Dispersion correction -0.018599331 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.45484 1.34770 -1.10714
y -3.76433 3.58854 -0.17579
z 18.47048 -16.79689 1.67359
μ [Debye] 5.12005

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.90426676 Eh
Final Single Point Energy -1830.92286609
CPCM Dielectric -0.02446736 Eh
Nuclear Repulsion 1879.94131628 Eh
Dispersion correction -0.018599331 Eh

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