cafenstrole_CONF6_gas

Title:	cafenstrole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368566
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_CONF6_gas
S	1.071306	0.985624	-1.603830
O	0.677001	2.286913	-1.104902
O	1.351308	0.816831	-3.013816
O	-4.033870	-1.960525	-0.499475
N	-3.954849	0.038233	0.567670
N	-2.076221	-0.857052	-0.584722
N	-1.364659	0.270825	-0.672303
N	-0.193546	-1.458103	-1.492876
C	2.399360	0.314969	-0.613116
C	3.341512	-0.555727	-1.188650
C	2.456029	0.657565	0.751021
C	4.482433	-0.670331	0.962334
C	4.370817	-1.015982	-0.373859
C	3.506659	0.151160	1.504685
C	-0.254519	-0.139235	-1.215369
C	3.324824	-1.068009	-2.603751
C	1.456157	1.516348	1.479824
C	-5.384881	-0.049128	0.852458
C	-3.239437	1.092669	1.284608
C	-3.440296	-0.965177	-0.157216
C	5.625095	-1.163065	1.797676
C	-1.357112	-1.885361	-1.096386
C	-5.705525	-0.902357	2.068834
C	-3.306870	2.445679	0.600951
H	5.106218	-1.683783	-0.806734
H	3.557733	0.407567	2.556558
H	-5.740353	0.971562	1.002576
H	-5.901071	-0.434119	-0.025253
H	-3.696313	1.151908	2.275837
H	-2.205314	0.804700	1.449753
H	3.532815	-0.286258	-3.330040
H	4.088933	-1.836091	-2.711199
H	2.367687	-1.512879	-2.866505
H	0.423679	1.225423	1.292209
H	1.629262	1.433443	2.551491
H	1.543986	2.564652	1.204207
H	6.432985	-0.429092	1.815905
H	5.322687	-1.337257	2.829824
H	6.038782	-2.091837	1.407213
H	-1.727505	-2.895569	-1.150534
H	-5.408204	-1.937236	1.910721
H	-5.206978	-0.532293	2.965745
H	-6.778310	-0.887171	2.261801
H	-2.780290	2.429365	-0.349858
H	-4.336992	2.759437	0.427430
H	-2.836598	3.200554	1.231170

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	1.447395
S1	O2	1.448364
S1	C9	1.787462
S1	C15	1.781578
O4	C20	1.208383
N5	C18	1.460728
N5	C19	1.462070
N5	C20	1.340543
N6	C20	1.433580
N6	C22	1.355115
N6	N7	1.336450
N7	C15	1.302106
N8	C15	1.349126
N8	C22	1.301399
C9	C11	1.407641
C9	C10	1.406059
C10	C13	1.391110
C10	C16	1.505066
C11	C14	1.388625
C11	C17	1.506123
C12	C13	1.384682
C12	C21	1.498753
C12	C14	1.386047
C13	H25	1.083584
C14	H26	1.083877
C16	H31	1.087148
C16	H33	1.087686
C16	H32	1.088741
C17	H34	1.088966
C17	H36	1.087483
C17	H35	1.088719
C18	H27	1.091194
C18	C23	1.519994
C18	H28	1.088599
C19	H30	1.086098
C19	H29	1.093060
C19	C24	1.517422
C21	H37	1.091666
C21	H39	1.089135
C21	H38	1.089552
C22	H40	1.077332
C23	H42	1.090846
C23	H41	1.088290
C23	H43	1.090108
C24	H44	1.087010
C24	H45	1.090736
C24	H46	1.090031

Total SCF energy

	Value	Units
Total Energy	-1465.91943006	Eh
Nuclear Repulsion	2359.44291523	Eh
Electronic Energy	-3825.36234529	Eh
One Electron Energy	-6692.52832684	Eh
Two Electron Energy	2867.16598154	Eh
Potential Energy	-2926.43890662	Eh
Kinetic Energy	1460.51947656	Eh
Virial Ratio	2.00369728
Dispersion correction	-0.023952412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60323	5.31944	-0.28379
y	1.22967	-1.74959	-0.51992
z	20.29864	-18.05609	2.24255
μ [Debye]			5.89558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91943006	Eh
Final Single Point Energy	-1465.94338247
Nuclear Repulsion	2359.44291523	Eh
Dispersion correction	-0.023952412	Eh

Report data

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