cafenstrole_CONF11_octanol

Title:	cafenstrole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368551
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_CONF11_octanol
S	1.407117	2.011376	0.469919
O	2.049343	2.431461	1.705883
O	1.295008	3.000621	-0.590914
O	-3.865215	-0.537583	1.659901
N	-2.991370	-1.272124	-0.299602
N	-2.038143	0.537099	0.899417
N	-0.802604	0.464772	0.401967
N	-1.035615	2.308310	1.659651
C	2.106062	0.485988	-0.118115
C	2.280533	0.256146	-1.494275
C	2.435596	-0.491517	0.842920
C	3.201374	-1.937477	-0.956998
C	2.839375	-0.962053	-1.872650
C	2.977690	-1.685895	0.390581
C	-0.254454	1.539866	0.881853
C	1.900401	1.190319	-2.610383
C	2.234019	-0.357972	2.327644
C	-3.961411	-2.367642	-0.341639
C	-2.234699	-1.057397	-1.534727
C	-3.043136	-0.478460	0.767943
C	3.818033	-3.227039	-1.399499
C	-2.158038	1.643755	1.662364
C	-5.319210	-1.943410	-0.871302
C	-1.027767	-1.966237	-1.664661
H	2.985622	-1.153499	-2.929209
H	3.228483	-2.447962	1.119274
H	-3.537236	-3.142363	-0.980315
H	-4.054302	-2.804458	0.651677
H	-2.928720	-1.246644	-2.356183
H	-1.947289	-0.013743	-1.626559
H	0.848486	1.470245	-2.580531
H	2.487887	2.106269	-2.608478
H	2.076659	0.693263	-3.562735
H	1.241204	-0.004087	2.603339
H	2.362282	-1.333149	2.793837
H	2.960015	0.316302	2.778527
H	4.895150	-3.219533	-1.219262
H	3.408473	-4.074315	-0.849047
H	3.664758	-3.404408	-2.463157
H	-3.063764	1.916802	2.179593
H	-5.796006	-1.207943	-0.224363
H	-5.244661	-1.520495	-1.874293
H	-5.977055	-2.811327	-0.929143
H	-0.535026	-1.782465	-2.620172
H	-0.306189	-1.790458	-0.868982
H	-1.313000	-3.019134	-1.643726

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	1.777953
S1	O2	1.454831
S1	O3	1.454834
S1	C15	1.775621
O4	C20	1.214454
N5	C18	1.463867
N5	C19	1.464306
N5	C20	1.331253
N6	C22	1.349500
N6	N7	1.333883
N6	C20	1.434802
N7	C15	1.298686
N8	C15	1.343759
N8	C22	1.304406
C9	C10	1.406088
C9	C11	1.409857
C10	C16	1.504286
C10	C13	1.392652
C11	C17	1.504285
C11	C14	1.387449
C12	C14	1.388991
C12	C13	1.385970
C12	C21	1.496344
C13	H25	1.083677
C14	H26	1.083807
C16	H31	1.088933
C16	H33	1.088626
C16	H32	1.088167
C17	H36	1.088582
C17	H34	1.089460
C17	H35	1.088466
C18	C23	1.517937
C18	H28	1.089088
C18	H27	1.089965
C19	H29	1.091911
C19	H30	1.086394
C19	C24	1.516429
C21	H39	1.089184
C21	H37	1.092118
C21	H38	1.090235
C22	H40	1.078156
C23	H43	1.090590
C23	H42	1.091057
C23	H41	1.089393
C24	H46	1.091049
C24	H44	1.090673
C24	H45	1.088429

Solvation input


CPCM Dielectric	-0.03917907Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94756946	Eh
Nuclear Repulsion	2418.12962926	Eh
Electronic Energy	-3884.07719871	Eh
One Electron Energy	-6809.94831263	Eh
Two Electron Energy	2925.87111391	Eh
Potential Energy	-2926.44920804	Eh
Kinetic Energy	1460.50163858	Eh
Virial Ratio	2.00372881
Dispersion correction	-0.026099319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67986	3.78661	-0.89325
y	-27.05352	23.06352	-3.99000
z	-16.54252	14.16244	-2.38008
μ [Debye]			12.02537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94756946	Eh
Final Single Point Energy	-1465.97366878
CPCM Dielectric	-0.03917907	Eh
Nuclear Repulsion	2418.12962926	Eh
Dispersion correction	-0.026099319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License