Title: cafenstrole_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/262197
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C16H22N4O3S
Calculation type: Single point
Method:

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 C9 1.778134
S1 C15 1.774827
S1 O2 1.456302
S1 O3 1.455362
O4 C20 1.216601
N5 C19 1.465902
N5 C18 1.464627
N5 C20 1.329100
N6 C20 1.435961
N6 C22 1.346437
N6 N7 1.332004
N7 C15 1.298931
N8 C15 1.342236
N8 C22 1.302987
C9 C10 1.410080
C9 C11 1.409514
C10 C16 1.504558
C10 C13 1.389446
C11 C17 1.504298
C11 C14 1.390100
C12 C21 1.495719
C12 C13 1.387915
C12 C14 1.385769
C13 H25 1.083503
C14 H26 1.083201
C16 H33 1.088519
C16 H31 1.088052
C16 H32 1.087807
C17 H35 1.088499
C17 H34 1.087775
C17 H36 1.086921
C18 C23 1.518187
C18 H27 1.089675
C18 H28 1.088869
C19 C24 1.514700
C19 H29 1.090877
C19 H30 1.085941
C21 H38 1.091299
C21 H39 1.090209
C21 H37 1.088643
C22 H40 1.078074
C23 H43 1.090520
C23 H41 1.090086
C23 H42 1.089215
C24 H46 1.090044
C24 H44 1.089872
C24 H45 1.087585

Solvation input

CPCM Dielectric -0.04802323Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1465.94281993 Eh
Nuclear Repulsion 2369.67691071 Eh
Electronic Energy -3835.61973064 Eh
One Electron Energy -6713.49716727 Eh
Two Electron Energy 2877.87743663 Eh
Potential Energy -2926.46689530 Eh
Kinetic Energy 1460.52407537 Eh
Virial Ratio 2.00371014
Dispersion correction -0.024618358 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -3.49648 3.54418 0.04770
y -1.12892 -0.18165 -1.31057
z 23.83660 -19.68883 4.14776
μ [Debye] 11.05721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1465.94281993 Eh
CPCM Dielectric -0.04802323 Eh
Nuclear Repulsion 2369.67691071 Eh
Dispersion correction -0.024618358 Eh

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