cafenstrole_CONF22_water

Title:	cafenstrole_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368463
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_CONF22_water
S	1.086723	1.198788	-0.439021
O	0.819502	2.114277	0.662087
O	1.104662	1.762187	-1.781878
O	-3.654676	-2.259659	0.525871
N	-4.206170	-0.056846	0.435051
N	-2.059292	-0.824571	-0.175767
N	-1.338507	0.244614	0.158149
N	-0.136887	-1.153540	-1.131058
C	2.558354	0.260749	-0.118629
C	2.804501	-0.131464	1.211091
C	3.451067	-0.059164	-1.161569
C	4.932610	-1.064362	0.493858
C	4.000552	-0.784896	1.481691
C	4.626521	-0.713096	-0.813890
C	-0.211717	-0.007236	-0.438369
C	1.866730	0.068693	2.370785
C	3.247430	0.209432	-2.627984
C	-5.532711	-0.330120	0.992660
C	-4.038897	1.273346	-0.157292
C	-3.390878	-1.095813	0.292381
C	6.231868	-1.730716	0.817714
C	-1.322621	-1.658984	-0.931646
C	-6.528971	-0.815251	-0.044442
C	-3.724922	2.355738	0.855374
H	4.202671	-1.089368	2.501519
H	5.326864	-0.964041	-1.601682
H	-5.437298	-1.049689	1.804109
H	-5.883641	0.597148	1.444554
H	-3.288160	1.244687	-0.941384
H	-4.979489	1.504528	-0.659804
H	2.183686	-0.565433	3.196281
H	1.871190	1.095389	2.730986
H	0.835783	-0.198730	2.143315
H	4.025047	-0.302568	-3.189979
H	2.290946	-0.157995	-2.990412
H	3.314259	1.266035	-2.873093
H	6.457717	-2.526713	0.108394
H	7.052530	-1.012836	0.763621
H	6.228280	-2.153789	1.820719
H	-1.691535	-2.594935	-1.319088
H	-7.504528	-0.947789	0.423315
H	-6.647442	-0.095157	-0.854867
H	-6.232829	-1.770491	-0.476136
H	-4.497287	2.426628	1.621761
H	-2.768768	2.183684	1.344843
H	-3.677772	3.319452	0.348112

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	1.456697
S1	C9	1.774335
S1	O3	1.456367
S1	C15	1.772129
O4	C20	1.215995
N5	C19	1.465695
N5	C20	1.328348
N5	C18	1.464690
N6	C22	1.345467
N6	C20	1.437309
N6	N7	1.331986
N7	C15	1.299584
N8	C22	1.304302
N8	C15	1.341429
C9	C10	1.408039
C9	C11	1.409612
C10	C16	1.504782
C10	C13	1.389509
C11	C17	1.504654
C11	C14	1.389316
C12	C14	1.388266
C12	C21	1.495654
C12	C13	1.386596
C13	H25	1.083330
C14	H26	1.083545
C16	H33	1.089086
C16	H32	1.088058
C16	H31	1.088127
C17	H36	1.086717
C17	H35	1.086839
C17	H34	1.087507
C18	C23	1.517718
C18	H27	1.088730
C18	H28	1.089581
C19	H29	1.085922
C19	H30	1.091181
C19	C24	1.515139
C21	H38	1.091679
C21	H39	1.088587
C21	H37	1.089841
C22	H40	1.078060
C23	H42	1.090578
C23	H41	1.089988
C23	H43	1.089286
C24	H46	1.090084
C24	H45	1.087848
C24	H44	1.090377

Solvation input


CPCM Dielectric	-0.04511912Eh
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	-1465.94285616	Eh
Nuclear Repulsion	2342.04340971	Eh
Electronic Energy	-3807.98626587	Eh
One Electron Energy	-6658.86013105	Eh
Two Electron Energy	2850.87386518	Eh
Potential Energy	-2926.47131666	Eh
Kinetic Energy	1460.52846050	Eh
Virial Ratio	2.00370715
Dispersion correction	-0.023386371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23039	7.49176	-0.73863
y	-0.91665	-0.25714	-1.17379
z	5.10312	-4.78655	0.31658
μ [Debye]			3.61577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94285616	Eh
Final Single Point Energy	-1465.96624253
CPCM Dielectric	-0.04511912	Eh
Nuclear Repulsion	2342.04340971	Eh
Dispersion correction	-0.023386371	Eh

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