cafenstrole_CONF45_water

Title:	cafenstrole_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368458
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_CONF45_water
S	1.067952	1.047476	-1.056125
O	0.733418	2.239818	-0.287807
O	1.178500	1.196601	-2.500596
O	-4.008267	-2.039508	-0.772847
N	-4.174652	-0.069653	0.338260
N	-2.100718	-0.881446	-0.486582
N	-1.430458	0.270025	-0.513430
N	-0.057955	-1.454308	-0.962286
C	2.496187	0.249326	-0.368215
C	2.547587	0.122418	1.035246
C	3.529999	-0.231719	-1.192010
C	4.728689	-0.928164	0.815498
C	3.671985	-0.469619	1.591368
C	4.632120	-0.802626	-0.561408
C	-0.229200	-0.135121	-0.791807
C	1.474852	0.571932	1.989115
C	3.565559	-0.206845	-2.695617
C	-5.630481	-0.216021	0.415495
C	-3.617981	0.992444	1.181018
C	-3.516798	-1.030397	-0.301651
C	5.918869	-1.573538	1.451623
C	-1.266261	-1.901807	-0.765860
C	-6.082043	-1.088166	1.571999
C	-3.674278	2.362574	0.536426
H	3.721571	-0.573710	2.668739
H	5.442709	-1.168686	-1.180003
H	-6.042186	0.787226	0.521769
H	-6.004339	-0.602263	-0.531021
H	-4.210420	0.994683	2.097523
H	-2.605943	0.744937	1.486291
H	1.450698	1.655106	2.092320
H	0.473490	0.244892	1.710262
H	1.677171	0.156048	2.973749
H	3.605039	0.803581	-3.096850
H	4.459361	-0.726176	-3.035177
H	2.708118	-0.709645	-3.138534
H	6.212038	-1.054797	2.363920
H	5.693027	-2.605343	1.727732
H	6.773310	-1.593565	0.777140
H	-1.572239	-2.934423	-0.797526
H	-5.719790	-2.110954	1.474646
H	-5.739541	-0.692776	2.528840
H	-7.171197	-1.119595	1.599710
H	-4.694080	2.636512	0.264122
H	-3.311704	3.110013	1.241955
H	-3.056298	2.412695	-0.357798

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	1.457362
S1	C9	1.774857
S1	O3	1.456350
S1	C15	1.775106
O4	C20	1.217322
N5	C18	1.465205
N5	C19	1.465665
N5	C20	1.328641
N6	C20	1.435851
N6	C22	1.347387
N6	N7	1.332612
N7	C15	1.297944
N8	C22	1.303396
N8	C15	1.341135
C9	C11	1.406702
C9	C10	1.410124
C10	C16	1.504224
C10	C13	1.387101
C11	C17	1.504233
C11	C14	1.392216
C12	C13	1.388834
C12	C21	1.495891
C12	C14	1.385985
C13	H25	1.083523
C14	H26	1.083381
C16	H32	1.089697
C16	H33	1.087840
C16	H31	1.088348
C17	H34	1.087891
C17	H36	1.088204
C17	H35	1.088066
C18	H27	1.089633
C18	C23	1.517250
C18	H28	1.088506
C19	H30	1.085667
C19	C24	1.515231
C19	H29	1.091316
C21	H38	1.091724
C21	H37	1.089645
C21	H39	1.088760
C22	H40	1.077460
C23	H42	1.090498
C23	H43	1.089960
C23	H41	1.089404
C24	H45	1.089906
C24	H46	1.088140
C24	H44	1.090499

Solvation input


CPCM Dielectric	-0.04542013Eh
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	-1465.94269369	Eh
Nuclear Repulsion	2348.44945346	Eh
Electronic Energy	-3814.39214715	Eh
One Electron Energy	-6671.46158186	Eh
Two Electron Energy	2857.06943471	Eh
Potential Energy	-2926.47009105	Eh
Kinetic Energy	1460.52739736	Eh
Virial Ratio	2.00370777
Dispersion correction	-0.023591806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.73948	6.44241	-0.29707
y	-0.58139	-0.63225	-1.21364
z	15.66639	-12.73379	2.93260
μ [Debye]			8.10245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94269369	Eh
Final Single Point Energy	-1465.9662855
CPCM Dielectric	-0.04542013	Eh
Nuclear Repulsion	2348.44945346	Eh
Dispersion correction	-0.023591806	Eh

Report data

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