cafenstrole_CONF66_water

Title:	cafenstrole_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368446
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_CONF66_water
S	1.347186	1.854134	0.462480
O	2.051767	2.432274	1.598575
O	1.008657	2.761011	-0.626518
O	-3.604266	-1.163205	1.834310
N	-3.354620	-0.930860	-0.409691
N	-1.967039	0.218189	1.126996
N	-0.865105	0.346345	0.391401
N	-0.758344	1.664893	2.210281
C	2.204588	0.419688	-0.140476
C	2.230170	0.123973	-1.514795
C	2.871574	-0.389808	0.802663
C	3.755722	-1.717177	-1.033251
C	3.025455	-0.944766	-1.921949
C	3.640869	-1.438817	0.323438
C	-0.189225	1.214229	1.083331
C	1.461228	0.830253	-2.598412
C	2.789535	-0.234725	2.296725
C	-4.437125	-1.888703	-0.653745
C	-2.917349	-0.173705	-1.585474
C	-3.050742	-0.688889	0.860237
C	4.626249	-2.838622	-1.505399
C	-1.883086	1.003152	2.216558
C	-5.816463	-1.265412	-0.539955
C	-1.925883	-0.929020	-2.448055
H	3.063209	-1.181969	-2.978373
H	4.163457	-2.064393	1.037745
H	-4.287987	-2.285245	-1.657171
H	-4.333041	-2.731429	0.027631
H	-3.817550	0.043202	-2.162912
H	-2.519159	0.791975	-1.289553
H	0.425666	1.023352	-2.332030
H	1.918249	1.780013	-2.872808
H	1.456237	0.205205	-3.489245
H	1.773010	-0.076923	2.655001
H	3.153358	-1.145675	2.767555
H	3.402476	0.586481	2.662361
H	5.669324	-2.654098	-1.244524
H	4.343425	-3.780920	-1.034479
H	4.567422	-2.967863	-2.584664
H	-2.655192	1.068384	2.966026
H	-6.017095	-0.901907	0.467049
H	-5.936924	-0.433871	-1.235151
H	-6.573841	-2.010609	-0.783005
H	-1.001920	-1.137504	-1.911798
H	-2.339288	-1.875000	-2.799552
H	-1.681736	-0.332342	-3.327017

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	1.776606
S1	O2	1.456500
S1	O3	1.457033
S1	C15	1.776371
O4	C20	1.216628
N5	C20	1.328009
N5	C18	1.465893
N5	C19	1.465249
N6	C20	1.438180
N6	N7	1.331083
N6	C22	1.345496
N7	C15	1.299540
N8	C22	1.304985
N8	C15	1.340526
C9	C10	1.406007
C9	C11	1.410555
C10	C16	1.504769
C10	C13	1.393002
C11	C17	1.504328
C11	C14	1.386323
C12	C14	1.389705
C12	C13	1.385530
C12	C21	1.496122
C13	H25	1.083385
C14	H26	1.083826
C16	H31	1.086570
C16	H32	1.089131
C16	H33	1.088252
C17	H36	1.088010
C17	H34	1.089305
C17	H35	1.088062
C18	H28	1.088712
C18	C23	1.517898
C18	H27	1.089198
C19	H30	1.085662
C19	H29	1.091259
C19	C24	1.515768
C21	H38	1.090725
C21	H39	1.088566
C21	H37	1.090922
C22	H40	1.078010
C23	H41	1.089241
C23	H43	1.089960
C23	H42	1.090536
C24	H45	1.090565
C24	H44	1.088460
C24	H46	1.090049

Solvation input


CPCM Dielectric	-0.04816175Eh
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	-1465.94208731	Eh
Nuclear Repulsion	2388.79425725	Eh
Electronic Energy	-3854.73634456	Eh
One Electron Energy	-6751.59108584	Eh
Two Electron Energy	2896.85474128	Eh
Potential Energy	-2926.45742116	Eh
Kinetic Energy	1460.51533385	Eh
Virial Ratio	2.00371564
Dispersion correction	-0.024991412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.25697	5.99429	-1.26267
y	-19.69687	16.45407	-3.24280
z	-18.51424	15.97360	-2.54064
μ [Debye]			10.95186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94208731	Eh
Final Single Point Energy	-1465.96707872
CPCM Dielectric	-0.04816175	Eh
Nuclear Repulsion	2388.79425725	Eh
Dispersion correction	-0.024991412	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License