GENERAL INFO

Title: edifenphos_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398301
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 1.777889
S1 P3 2.096099
S2 C7 1.778923
S2 P3 2.105983
P3 O4 1.589632
P3 O5 1.478443
O4 C8 1.445287
C6 C11 1.391240
C6 C9 1.390142
C7 C10 1.390772
C7 C12 1.389023
C8 H21 1.093509
C8 H20 1.091177
C8 C13 1.505644
C9 C14 1.387755
C9 H22 1.082144
C10 C15 1.386348
C10 H23 1.081525
C11 C16 1.386461
C11 H24 1.081440
C12 C17 1.387545
C12 H25 1.081602
C13 H27 1.089899
C13 H26 1.090306
C13 H28 1.090093
C14 H29 1.082191
C14 C18 1.387972
C15 C19 1.389206
C15 H30 1.082229
C16 H31 1.082097
C16 C18 1.388904
C17 C19 1.387506
C17 H32 1.082159
C18 H33 1.082337
C19 H34 1.082321

Solvation input

CPCM Dielectric -0.02651703Eh

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 -1830.90330046 Eh
Nuclear Repulsion 1914.26215896 Eh
Electronic Energy -3745.16545942 Eh
One Electron Energy -6323.95447322 Eh
Two Electron Energy 2578.78901380 Eh
Potential Energy -3656.63506777 Eh
Kinetic Energy 1825.73176731 Eh
Virial Ratio 2.00283258
Dispersion correction -0.019015558 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.91826 -1.25779 0.66046
y -2.05766 2.72321 0.66555
z -4.58885 2.87320 -1.71565
μ [Debye] 4.96959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.90330046 Eh
Final Single Point Energy -1830.92231602
CPCM Dielectric -0.02651703 Eh
Nuclear Repulsion 1914.26215896 Eh
Dispersion correction -0.019015558 Eh

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