GENERAL INFO

Title: edifenphos_CONF198_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398336
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 2.092099
S1 C6 1.779925
S2 C7 1.779310
S2 P3 2.101551
P3 O5 1.482036
P3 O4 1.591182
O4 C8 1.446753
C6 C11 1.390738
C6 C9 1.389489
C7 C10 1.390284
C7 C12 1.391158
C8 C13 1.509123
C8 H21 1.092650
C8 H20 1.088464
C9 H22 1.081340
C9 C14 1.387447
C10 H23 1.082271
C10 C15 1.387726
C11 H24 1.081345
C11 C16 1.386781
C12 C17 1.386427
C12 H25 1.081041
C13 H26 1.089819
C13 H28 1.089946
C13 H27 1.090612
C14 C18 1.387722
C14 H29 1.082166
C15 C19 1.387451
C15 H30 1.082242
C16 C18 1.388779
C16 H31 1.082211
C17 H32 1.082115
C17 C19 1.389021
C18 H33 1.082297
C19 H34 1.082247

Solvation input

CPCM Dielectric -0.02442647Eh

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 -1830.90228452 Eh
Nuclear Repulsion 1925.49743184 Eh
Electronic Energy -3756.39971636 Eh
One Electron Energy -6346.77030198 Eh
Two Electron Energy 2590.37058562 Eh
Potential Energy -3656.62886353 Eh
Kinetic Energy 1825.72657900 Eh
Virial Ratio 2.00283487
Dispersion correction -0.019637733 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.77387 -2.07057 0.70330
y -3.14554 2.56008 -0.58546
z 6.28409 -6.76567 -0.48158
μ [Debye] 2.62841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.90228452 Eh
Final Single Point Energy -1830.92192226
CPCM Dielectric -0.02442647 Eh
Nuclear Repulsion 1925.49743184 Eh
Dispersion correction -0.019637733 Eh

Report data Creative Commons License
This HTML file Creative Commons License