cafenstrole_CONF62_water

Title:	cafenstrole_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368450
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_CONF62_water
S	1.389610	1.889202	0.511200
O	2.101730	2.399801	1.674696
O	1.103090	2.846163	-0.549880
O	-3.601856	-1.051926	1.882010
N	-3.289027	-0.937298	-0.365876
N	-1.965332	0.315071	1.135765
N	-0.820647	0.361593	0.455938
N	-0.811311	1.865618	2.129294
C	2.196258	0.445597	-0.131544
C	2.218593	0.193431	-1.516157
C	2.821121	-0.418891	0.788776
C	3.652753	-1.730322	-1.082466
C	2.964034	-0.897213	-1.951663
C	3.545608	-1.487980	0.280300
C	-0.180205	1.296555	1.092199
C	1.488684	0.968962	-2.579131
C	2.741501	-0.303049	2.286560
C	-4.328269	-1.944269	-0.595685
C	-2.858130	-0.198842	-1.555920
C	-3.030338	-0.622134	0.898159
C	4.485264	-2.860824	-1.597784
C	-1.939368	1.209670	2.139010
C	-5.733436	-1.371072	-0.561906
C	-1.836121	-0.942973	-2.391742
H	2.996216	-1.105131	-3.014458
H	4.033622	-2.158920	0.977391
H	-4.129287	-2.387629	-1.570620
H	-4.218227	-2.744960	0.133828
H	-3.756962	-0.018983	-2.148320
H	-2.490048	0.784472	-1.278180
H	1.493206	0.391296	-3.501375
H	0.450266	1.167576	-2.324715
H	1.967877	1.923002	-2.793552
H	1.735356	-0.095752	2.649335
H	3.051675	-1.246307	2.731289
H	3.400722	0.470935	2.674822
H	4.500336	-3.697347	-0.900299
H	4.124325	-3.219523	-2.560590
H	5.518993	-2.537817	-1.737479
H	-2.755532	1.354752	2.828466
H	-5.985925	-0.970417	0.419049
H	-5.859902	-0.577258	-1.298886
H	-6.451715	-2.156297	-0.797479
H	-0.909020	-1.105609	-1.845248
H	-2.214750	-1.910783	-2.722088
H	-1.607543	-0.360329	-3.284251

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	1.774203
S1	O2	1.456554
S1	O3	1.457312
S1	C15	1.775700
O4	C20	1.216272
N5	C20	1.328169
N5	C18	1.465205
N5	C19	1.465331
N6	C20	1.438418
N6	N7	1.332153
N6	C22	1.344426
N7	C15	1.299672
N8	C22	1.304942
N8	C15	1.340781
C9	C10	1.407565
C9	C11	1.408823
C10	C16	1.504702
C10	C13	1.390990
C11	C17	1.504366
C11	C14	1.387941
C12	C14	1.388287
C12	C13	1.387050
C12	C21	1.495547
C13	H25	1.083420
C14	H26	1.083630
C16	H32	1.087422
C16	H31	1.088234
C16	H33	1.088942
C17	H36	1.088288
C17	H34	1.089452
C17	H35	1.087992
C18	H28	1.088763
C18	C23	1.517956
C18	H27	1.089339
C19	H30	1.086062
C19	H29	1.091415
C19	C24	1.515530
C21	H38	1.089007
C21	H39	1.091991
C21	H37	1.089258
C22	H40	1.078203
C23	H41	1.089288
C23	H43	1.089953
C23	H42	1.090538
C24	H45	1.090479
C24	H44	1.088404
C24	H46	1.090089

Solvation input


CPCM Dielectric	-0.04905013Eh
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	-1465.94282133	Eh
Nuclear Repulsion	2392.51652655	Eh
Electronic Energy	-3858.45934788	Eh
One Electron Energy	-6759.00369942	Eh
Two Electron Energy	2900.54435153	Eh
Potential Energy	-2926.46072036	Eh
Kinetic Energy	1460.51789903	Eh
Virial Ratio	2.00371438
Dispersion correction	-0.025111073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29045	5.95989	-1.33057
y	-20.45420	17.15500	-3.29920
z	-18.95319	16.26448	-2.68871
μ [Debye]			11.33434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94282133	Eh
Final Single Point Energy	-1465.9679324
CPCM Dielectric	-0.04905013	Eh
Nuclear Repulsion	2392.51652655	Eh
Dispersion correction	-0.025111073	Eh

Report data

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