GENERAL INFO

Title: edifenphos_CONF222_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398333
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 1.782729
S1 P3 2.084352
S2 P3 2.091317
S2 C7 1.780049
P3 O4 1.594461
P3 O5 1.481664
O4 C8 1.449019
C6 C11 1.390240
C6 C9 1.390511
C7 C10 1.389377
C7 C12 1.389951
C8 H21 1.091938
C8 H20 1.089079
C8 C13 1.507138
C9 C14 1.387374
C9 H22 1.082090
C10 H23 1.082212
C10 C15 1.387530
C11 H24 1.081903
C11 C16 1.387203
C12 C17 1.387076
C12 H25 1.082015
C13 H27 1.090256
C13 H26 1.090099
C13 H28 1.090955
C14 H29 1.082255
C14 C18 1.388409
C15 H30 1.082022
C15 C19 1.388022
C16 C18 1.388525
C16 H31 1.082117
C17 H32 1.082166
C17 C19 1.388210
C18 H33 1.082302
C19 H34 1.082283

Solvation input

CPCM Dielectric -0.02526130Eh

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 -1830.90677445 Eh
Nuclear Repulsion 1866.91738035 Eh
Electronic Energy -3697.82415480 Eh
One Electron Energy -6229.74704243 Eh
Two Electron Energy 2531.92288763 Eh
Potential Energy -3656.64548038 Eh
Kinetic Energy 1825.73870592 Eh
Virial Ratio 2.00283067
Dispersion correction -0.017080715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.22624 1.84390 -0.38234
y 5.48694 -5.05901 0.42793
z 12.12106 -11.68188 0.43918
μ [Debye] 1.83677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.90677445 Eh
Final Single Point Energy -1830.92385517
CPCM Dielectric -0.0252613 Eh
Nuclear Repulsion 1866.91738035 Eh
Dispersion correction -0.017080715 Eh

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