GENERAL INFO

Title: edifenphos_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398288
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 1.777122
S1 P3 2.099658
S2 C7 1.779486
S2 P3 2.092986
P3 O5 1.482445
P3 O4 1.594289
O4 C8 1.448004
C6 C9 1.389532
C6 C11 1.389870
C7 C12 1.390535
C7 C10 1.390586
C8 H20 1.091050
C8 H21 1.088609
C8 C13 1.507773
C9 H22 1.082214
C9 C14 1.387274
C10 C15 1.387252
C10 H23 1.081753
C11 H24 1.082846
C11 C16 1.387125
C12 H25 1.081948
C12 C17 1.387494
C13 H27 1.090782
C13 H28 1.091057
C13 H26 1.090462
C14 C18 1.388288
C14 H29 1.082222
C15 H30 1.082189
C15 C19 1.388628
C16 H31 1.082157
C16 C18 1.388756
C17 C19 1.388215
C17 H32 1.082232
C18 H33 1.082309
C19 H34 1.082348

Solvation input

CPCM Dielectric -0.02456322Eh

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 -1830.90375528 Eh
Nuclear Repulsion 1902.90085466 Eh
Electronic Energy -3733.80460995 Eh
One Electron Energy -6301.63283310 Eh
Two Electron Energy 2567.82822315 Eh
Potential Energy -3656.63824801 Eh
Kinetic Energy 1825.73449272 Eh
Virial Ratio 2.00283133
Dispersion correction -0.018330867 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.42215 -0.95122 0.47093
y 0.10483 0.00914 0.11396
z 8.04013 -8.00816 0.03197
μ [Debye] 1.23425

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.90375528 Eh
Final Single Point Energy -1830.92208615
CPCM Dielectric -0.02456322 Eh
Nuclear Repulsion 1902.90085466 Eh
Dispersion correction -0.018330867 Eh

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