cafenstrole_CONF13_gas

Title:	cafenstrole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368589
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_CONF13_gas
S	1.467501	2.024985	0.607256
O	1.977783	2.262742	1.941581
O	1.608088	3.063884	-0.392734
O	-4.111469	-0.097579	1.236711
N	-2.903139	-1.300610	-0.257056
N	-2.095956	0.729849	0.675915
N	-0.796616	0.549538	0.413733
N	-1.146580	2.603260	1.247532
C	2.065321	0.462798	-0.024887
C	2.104170	0.249901	-1.412134
C	2.465250	-0.536238	0.880961
C	3.080171	-1.942890	-1.007840
C	2.625767	-0.956945	-1.866762
C	2.973516	-1.717588	0.356205
C	-0.278402	1.691708	0.765360
C	1.599666	1.203635	-2.462432
C	2.363300	-0.452473	2.380878
C	-3.915394	-2.353261	-0.238197
C	-1.909724	-1.404683	-1.324104
C	-3.120739	-0.264370	0.565937
C	3.660198	-3.223224	-1.527995
C	-2.281413	1.968328	1.191996
C	-5.115455	-2.052273	-1.122136
C	-0.742275	-2.312564	-0.982208
H	2.668849	-1.129011	-2.935968
H	3.289287	-2.492653	1.045146
H	-3.424024	-3.270591	-0.566687
H	-4.237101	-2.521824	0.788306
H	-2.438825	-1.791294	-2.199175
H	-1.550174	-0.418832	-1.605107
H	1.566975	0.691046	-3.422606
H	0.597169	1.571212	-2.252339
H	2.241081	2.074952	-2.569726
H	2.542343	-1.438690	2.805131
H	3.094627	0.231982	2.803490
H	1.384037	-0.123101	2.720508
H	3.485286	-3.341241	-2.596251
H	4.739012	-3.254132	-1.366551
H	3.233924	-4.088888	-1.020465
H	-3.244562	2.341647	1.499170
H	-5.655533	-1.178097	-0.764399
H	-4.821257	-1.877413	-2.157942
H	-5.803779	-2.897522	-1.115931
H	-0.142372	-1.892353	-0.178632
H	-1.078327	-3.307701	-0.687431
H	-0.097009	-2.427124	-1.852869

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	1.788134
S1	O2	1.448219
S1	O3	1.448812
S1	C15	1.784446
O4	C20	1.208016
N5	C19	1.461607
N5	C20	1.341067
N5	C18	1.460510
N6	C22	1.354461
N6	N7	1.337735
N6	C20	1.432043
N7	C15	1.302590
N8	C22	1.301564
N8	C15	1.348017
C9	C10	1.404026
C9	C11	1.406619
C10	C16	1.505742
C10	C13	1.391124
C11	C17	1.505710
C11	C14	1.388989
C12	C14	1.386634
C12	C13	1.384311
C12	C21	1.498749
C13	H25	1.083819
C14	H26	1.084010
C16	H32	1.088234
C16	H31	1.088922
C16	H33	1.087253
C17	H35	1.087161
C17	H36	1.087562
C17	H34	1.088426
C18	H27	1.091258
C18	H28	1.088861
C18	C23	1.520555
C19	H30	1.086343
C19	C24	1.517919
C19	H29	1.093236
C21	H39	1.090262
C21	H37	1.088895
C21	H38	1.091265
C22	H40	1.077673
C23	H42	1.090882
C23	H43	1.090080
C23	H41	1.088046
C24	H44	1.087288
C24	H45	1.090927
C24	H46	1.089744

Total SCF energy

	Value	Units
Total Energy	-1465.91675677	Eh
Nuclear Repulsion	2428.85399196	Eh
Electronic Energy	-3894.77074873	Eh
One Electron Energy	-6830.84415752	Eh
Two Electron Energy	2936.07340879	Eh
Potential Energy	-2926.44276873	Eh
Kinetic Energy	1460.52601196	Eh
Virial Ratio	2.00369096
Dispersion correction	-0.026967789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78859	3.19236	-0.59623
y	-29.45375	26.54103	-2.91272
z	-15.06694	13.52231	-1.54463
μ [Debye]			8.51609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91675677	Eh
Final Single Point Energy	-1465.94372456
Nuclear Repulsion	2428.85399196	Eh
Dispersion correction	-0.026967789	Eh

Report data

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