cafenstrole_CONF151_water

Title:	cafenstrole_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368467
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF151_water
S	1.197153	1.977857	0.591982
O	1.937213	2.499575	1.731135
O	0.769659	2.933700	-0.419411
O	-4.275734	-0.118646	1.472739
N	-3.192889	-1.293308	-0.142057
N	-2.051469	0.221302	1.265927
N	-1.110804	0.646068	0.427834
N	-0.603452	1.220052	2.541219
C	2.048354	0.595938	-0.142880
C	1.933520	0.336697	-1.522628
C	2.778735	-0.258550	0.708477
C	3.362363	-1.617489	-1.224550
C	2.604997	-0.774414	-2.023760
C	3.426029	-1.344788	0.134237
C	-0.274933	1.221663	1.241327
C	1.145774	1.137192	-2.524128
C	2.909874	-0.117239	2.200709
C	-4.464151	-1.769528	-0.697575
C	-1.974686	-1.884812	-0.701358
C	-3.270912	-0.424088	0.858637
C	4.094736	-2.784332	-1.807334
C	-1.745550	0.586542	2.523135
C	-5.170926	-0.735140	-1.555109
C	-1.669441	-1.425112	-2.113474
H	2.523061	-0.989089	-3.082610
H	3.989810	-2.007828	0.779654
H	-4.233676	-2.649403	-1.295675
H	-5.111607	-2.108035	0.112289
H	-1.131721	-1.696826	-0.043997
H	-2.125553	-2.965810	-0.691009
H	0.118852	1.314141	-2.218130
H	1.604313	2.103049	-2.725467
H	1.114627	0.591958	-3.464339
H	3.556080	0.711868	2.479049
H	1.956276	0.020049	2.706388
H	3.355244	-1.024052	2.603463
H	5.124082	-2.508768	-2.045653
H	4.139063	-3.617994	-1.107370
H	3.628738	-3.131343	-2.728441
H	-2.362206	0.357456	3.377328
H	-4.547878	-0.420857	-2.392609
H	-6.085381	-1.167555	-1.961521
H	-5.451262	0.150570	-0.985924
H	-1.542452	-0.345735	-2.166706
H	-0.743569	-1.892666	-2.451057
H	-2.455411	-1.714084	-2.811750

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.781647
S1	O2	1.455180
S1	O3	1.455783
S1	C15	1.777784
O4	C20	1.216587
N5	C19	1.465167
N5	C18	1.466797
N5	C20	1.327787
N6	C22	1.344455
N6	C20	1.438560
N6	N7	1.329540
N7	C15	1.300677
N8	C15	1.340763
N8	C22	1.306158
C9	C10	1.408580
C9	C11	1.410112
C10	C16	1.504772
C10	C13	1.391611
C11	C17	1.504634
C11	C14	1.388760
C12	C14	1.387343
C12	C13	1.386764
C12	C21	1.495838
C13	H25	1.083495
C14	H26	1.083529
C16	H31	1.086055
C16	H32	1.087968
C16	H33	1.087312
C17	H35	1.088076
C17	H34	1.087416
C17	H36	1.087601
C18	C23	1.518175
C18	H28	1.090718
C18	H27	1.088587
C19	H29	1.085381
C19	H30	1.091524
C19	C24	1.516104
C21	H39	1.089040
C21	H37	1.091918
C21	H38	1.089453
C22	H40	1.078142
C23	H43	1.089515
C23	H41	1.090123
C23	H42	1.090129
C24	H46	1.090341
C24	H45	1.090783
C24	H44	1.088124

Solvation input


CPCM Dielectric	-0.04914498Eh
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	-1465.94029637	Eh
Nuclear Repulsion	2411.78238880	Eh
Electronic Energy	-3877.72268518	Eh
One Electron Energy	-6797.25513685	Eh
Two Electron Energy	2919.53245167	Eh
Potential Energy	-2926.45346785	Eh
Kinetic Energy	1460.51317148	Eh
Virial Ratio	2.00371590
Dispersion correction	-0.026031928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.30503	3.13801	-0.16702
y	-23.03052	18.05468	-4.97584
z	-20.04854	18.00387	-2.04467
μ [Debye]			13.68034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94029637	Eh
Final Single Point Energy	-1465.9663283
CPCM Dielectric	-0.04914498	Eh
Nuclear Repulsion	2411.7823888	Eh
Dispersion correction	-0.026031928	Eh

Report data

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