GENERAL INFO

Title: edifenphos_CONF315_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398310
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 2.097034
S1 C6 1.782408
S2 P3 2.094035
S2 C7 1.781483
P3 O5 1.480624
P3 O4 1.592149
O4 C8 1.438832
C6 C11 1.391191
C6 C9 1.390620
C7 C12 1.389753
C7 C10 1.390261
C8 H20 1.091345
C8 H21 1.092575
C8 C13 1.506631
C9 C14 1.387571
C9 H22 1.082387
C10 C15 1.387074
C10 H23 1.082418
C11 C16 1.386979
C11 H24 1.081639
C12 C17 1.387258
C12 H25 1.081909
C13 H28 1.090134
C13 H26 1.090272
C13 H27 1.090148
C14 H29 1.082058
C14 C18 1.387784
C15 H30 1.082071
C15 C19 1.388289
C16 H31 1.082114
C16 C18 1.388215
C17 C19 1.388407
C17 H32 1.082134
C18 H33 1.082227
C19 H34 1.082248

Solvation input

CPCM Dielectric -0.02880414Eh

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 -1830.90437235 Eh
Nuclear Repulsion 1860.38142708 Eh
Electronic Energy -3691.28579943 Eh
One Electron Energy -6215.94001918 Eh
Two Electron Energy 2524.65421975 Eh
Potential Energy -3656.62690127 Eh
Kinetic Energy 1825.72252892 Eh
Virial Ratio 2.00283824
Dispersion correction -0.016923119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.25592 7.14459 -2.11133
y -0.77427 0.92427 0.15000
z 13.38904 -12.65313 0.73591
μ [Debye] 5.69600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.90437235 Eh
Final Single Point Energy -1830.92129547
CPCM Dielectric -0.02880414 Eh
Nuclear Repulsion 1860.38142708 Eh
Dispersion correction -0.016923119 Eh

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