GENERAL INFO

Title: Famphur_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383767
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H16NO5PS2
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 N9 1.655317
S1 O6 1.453790
S1 C10 1.769833
S1 O5 1.453496
S2 P3 1.909872
P3 O4 1.619805
P3 O7 1.585145
P3 O8 1.596569
O4 C13 1.362577
O7 C18 1.435907
O8 C19 1.433138
N9 C17 1.457709
N9 C16 1.457067
C10 C12 1.390245
C10 C11 1.388055
C11 H20 1.081485
C11 C14 1.385350
C12 C15 1.381696
C12 H21 1.081565
C13 C15 1.389789
C13 C14 1.389083
C14 H22 1.081005
C15 H23 1.082110
C16 H26 1.086292
C16 H25 1.095049
C16 H24 1.089047
C17 H28 1.086507
C17 H29 1.095075
C17 H27 1.089011
C18 H31 1.087133
C18 H32 1.089155
C18 H30 1.089813
C19 H35 1.090396
C19 H33 1.086948
C19 H34 1.089988

Solvation input

CPCM Dielectric -0.03452926Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1959.52260056 Eh
Nuclear Repulsion 2006.11455967 Eh
Electronic Energy -3965.63716023 Eh
One Electron Energy -6684.81804571 Eh
Two Electron Energy 2719.18088548 Eh
Potential Energy -3913.16699125 Eh
Kinetic Energy 1953.64439070 Eh
Virial Ratio 2.00300884
Dispersion correction -0.017863487 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.77333 4.39430 2.62097
y 0.39246 0.14594 0.53840
z 2.85386 -2.55572 0.29813
μ [Debye] 6.84318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1959.52260056 Eh
Final Single Point Energy -1959.54046404
CPCM Dielectric -0.03452926 Eh
Nuclear Repulsion 2006.11455967 Eh
Dispersion correction -0.017863487 Eh

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