cafenstrole_CONF92_water

Title:	cafenstrole_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368433
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_CONF92_water
S	1.264253	2.116795	0.251915
O	2.012039	2.608120	1.402091
O	1.024004	3.048769	-0.841811
O	-4.299644	0.118795	0.925617
N	-2.857376	-1.502650	0.252481
N	-2.096295	0.611038	0.971366
N	-0.976150	0.663440	0.256539
N	-0.954396	2.225476	1.873420
C	1.943831	0.580206	-0.324884
C	2.206752	0.364770	-1.689535
C	2.178056	-0.418327	0.642337
C	2.919542	-1.901140	-1.134938
C	2.697746	-0.885963	-2.052477
C	2.660454	-1.643213	0.204362
C	-0.334742	1.624267	0.847223
C	2.019695	1.356430	-2.805226
C	1.951040	-0.267862	2.121353
C	-3.963275	-2.326618	-0.246807
C	-1.535503	-2.137005	0.272534
C	-3.176907	-0.295232	0.706551
C	3.381633	-3.251297	-1.581388
C	-2.077862	1.561731	1.922734
C	-4.510563	-1.852472	-1.580285
C	-0.909521	-2.288499	-1.099787
H	2.909127	-1.069708	-3.099152
H	2.835228	-2.421635	0.937289
H	-3.576317	-3.338625	-0.347973
H	-4.753712	-2.372290	0.503057
H	-0.869439	-1.603242	0.945075
H	-1.679526	-3.121505	0.719746
H	0.978249	1.645830	-2.934539
H	2.604065	2.262805	-2.660654
H	2.348618	0.902500	-3.737938
H	0.946314	0.063323	2.381598
H	2.094752	-1.231187	2.605298
H	2.653181	0.431127	2.571366
H	4.015085	-3.188029	-2.464895
H	3.932257	-3.767681	-0.796563
H	2.523320	-3.875162	-1.840906
H	-2.879356	1.716186	2.627137
H	-4.954305	-0.859956	-1.515643
H	-3.731550	-1.829921	-2.342218
H	-5.287867	-2.539074	-1.916178
H	-0.729082	-1.323769	-1.569718
H	0.046950	-2.803764	-1.002341
H	-1.535775	-2.884552	-1.765082

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	O3	1.456891
S1	O2	1.457220
S1	C9	1.776409
S1	C15	1.775883
O4	C20	1.216531
N5	C20	1.328961
N5	C19	1.466341
N5	C18	1.466705
N6	C22	1.345087
N6	N7	1.329830
N6	C20	1.434982
N7	C15	1.297498
N8	C15	1.341083
N8	C22	1.305820
C9	C10	1.406347
C9	C11	1.409768
C10	C16	1.504376
C10	C13	1.391810
C11	C17	1.503883
C11	C14	1.387399
C12	C14	1.388300
C12	C21	1.495249
C12	C13	1.386238
C13	H25	1.083500
C14	H26	1.083360
C16	H31	1.088616
C16	H32	1.088074
C16	H33	1.088207
C17	H34	1.089443
C17	H36	1.088163
C17	H35	1.087590
C18	H27	1.088177
C18	H28	1.090492
C18	C23	1.517400
C19	H29	1.086672
C19	H30	1.090863
C19	C24	1.515938
C21	H37	1.088967
C21	H39	1.092364
C21	H38	1.088940
C22	H40	1.078162
C23	H42	1.089914
C23	H43	1.090160
C23	H41	1.089116
C24	H45	1.090794
C24	H46	1.090913
C24	H44	1.088162

Solvation input


CPCM Dielectric	-0.05052784Eh
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	-1465.94158963	Eh
Nuclear Repulsion	2443.20215433	Eh
Electronic Energy	-3909.14374396	Eh
One Electron Energy	-6859.79836080	Eh
Two Electron Energy	2950.65461684	Eh
Potential Energy	-2926.48047468	Eh
Kinetic Energy	1460.53888505	Eh
Virial Ratio	2.00369912
Dispersion correction	-0.027748084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31883	1.10631	-0.21252
y	-30.14629	24.74621	-5.40008
z	-13.42844	12.62996	-0.79849
μ [Debye]			13.88565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94158963	Eh
Final Single Point Energy	-1465.96933771
CPCM Dielectric	-0.05052784	Eh
Nuclear Repulsion	2443.20215433	Eh
Dispersion correction	-0.027748084	Eh

Report data

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