cafenstrole_CONF102_water

Title:	cafenstrole_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368483
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_CONF102_water
S	1.036567	1.017404	-0.956809
O	0.744192	2.195590	-0.151596
O	1.132745	1.203548	-2.397901
O	-3.640333	-2.146033	0.880971
N	-4.229956	-0.004200	0.409159
N	-2.119192	-0.870099	-0.197562
N	-1.375811	0.229952	-0.087544
N	-0.261294	-1.377109	-1.199363
C	2.465361	0.170805	-0.325017
C	3.388921	-0.437868	-1.199444
C	2.641750	0.140569	1.072048
C	4.758156	-1.009320	0.736679
C	4.520647	-1.009433	-0.631325
C	3.798653	-0.449869	1.566547
C	-0.288748	-0.131150	-0.702294
C	3.262682	-0.559456	-2.693617
C	1.671273	0.674595	2.090629
C	-5.446549	-0.122695	1.219588
C	-4.094514	1.217598	-0.386548
C	-3.408376	-1.046717	0.413734
C	6.013833	-1.603523	1.290584
C	-1.434148	-1.827050	-0.848836
C	-5.189763	-0.011209	2.711067
C	-3.777730	2.448560	0.439049
H	5.242506	-1.479741	-1.288702
H	3.945800	-0.476542	2.639707
H	-6.113245	0.676012	0.899659
H	-5.952352	-1.059709	0.983085
H	-3.356133	1.076133	-1.169716
H	-5.047992	1.354430	-0.899825
H	3.400270	0.393253	-3.202195
H	4.036507	-1.233890	-3.056767
H	2.303328	-0.969355	-3.002091
H	1.717654	1.759472	2.169038
H	0.636569	0.399552	1.892094
H	1.925593	0.268742	3.067911
H	6.232877	-2.567578	0.831441
H	6.866793	-0.953052	1.088024
H	5.952437	-1.742071	2.368604
H	-1.829631	-2.808828	-1.054995
H	-4.721393	0.940480	2.962187
H	-6.138470	-0.069976	3.244995
H	-4.553506	-0.813945	3.081904
H	-2.829224	2.348496	0.963573
H	-3.711008	3.314674	-0.219685
H	-4.557844	2.654435	1.172597

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	O2	1.456699
S1	C9	1.776891
S1	O3	1.456244
S1	C15	1.772121
O4	C20	1.216803
N5	C19	1.464338
N5	C20	1.327349
N5	C18	1.466607
N6	C20	1.437662
N6	C22	1.345064
N6	N7	1.332228
N7	C15	1.300007
N8	C22	1.304187
N8	C15	1.341732
C9	C10	1.409989
C9	C11	1.408481
C10	C16	1.504418
C10	C13	1.389334
C11	C14	1.389810
C11	C17	1.504831
C12	C14	1.386475
C12	C21	1.495531
C12	C13	1.388469
C13	H25	1.083704
C14	H26	1.083529
C16	H32	1.088827
C16	H33	1.087903
C16	H31	1.088686
C17	H35	1.088888
C17	H36	1.088336
C17	H34	1.088695
C18	C23	1.517524
C18	H28	1.090764
C18	H27	1.088472
C19	H30	1.091465
C19	H29	1.085620
C19	C24	1.515662
C21	H38	1.091643
C21	H37	1.090043
C21	H39	1.088619
C22	H40	1.078330
C23	H41	1.090020
C23	H43	1.089371
C23	H42	1.090219
C24	H46	1.090438
C24	H44	1.088486
C24	H45	1.090200

Solvation input


CPCM Dielectric	-0.04507789Eh
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	-1465.94183620	Eh
Nuclear Repulsion	2351.44549701	Eh
Electronic Energy	-3817.38733321	Eh
One Electron Energy	-6677.66133579	Eh
Two Electron Energy	2860.27400259	Eh
Potential Energy	-2926.45137854	Eh
Kinetic Energy	1460.50954234	Eh
Virial Ratio	2.00371945
Dispersion correction	-0.023704450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84601	5.01464	-0.83137
y	1.94970	-2.87823	-0.92853
z	12.73938	-11.68171	1.05768
μ [Debye]			4.15491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9418362	Eh
Final Single Point Energy	-1465.96554065
CPCM Dielectric	-0.04507789	Eh
Nuclear Repulsion	2351.44549701	Eh
Dispersion correction	-0.023704450	Eh

Report data

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