cafenstrole_CONF122_octanol

Title:	cafenstrole_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368543
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_CONF122_octanol
S	1.121738	1.204243	-1.085645
O	0.775081	2.373978	-0.294303
O	1.477621	1.402660	-2.481599
O	-3.679389	-2.135654	0.068901
N	-4.018604	0.032705	0.638056
N	-2.122636	-0.652966	-0.606910
N	-1.292515	0.333515	-0.268272
N	-0.415988	-0.902784	-1.923492
C	2.358715	0.235797	-0.249338
C	3.248988	-0.560395	-0.995501
C	2.411747	0.278936	1.159461
C	4.358688	-1.181483	1.084000
C	4.236977	-1.245727	-0.295513
C	3.426509	-0.431785	1.787492
C	-0.299307	0.142123	-1.086071
C	3.221978	-0.772362	-2.485558
C	1.449014	1.006326	2.059608
C	-5.143999	-0.348971	1.497090
C	-3.831423	1.465902	0.407394
C	-3.351173	-0.966760	0.068214
C	5.461542	-1.897169	1.797922
C	-1.575494	-1.396964	-1.590207
C	-4.716498	-0.954137	2.821669
C	-3.223568	2.188426	1.592587
H	4.931033	-1.860107	-0.856572
H	3.480569	-0.403825	2.869565
H	-5.717932	0.558047	1.678906
H	-5.803397	-1.030011	0.956877
H	-3.240200	1.628268	-0.488499
H	-4.820374	1.874472	0.191333
H	3.552872	0.105825	-3.037002
H	3.899433	-1.586632	-2.736794
H	2.235229	-1.045922	-2.854040
H	1.613811	2.082250	2.056142
H	0.405137	0.830462	1.804588
H	1.590927	0.660040	3.081987
H	6.278287	-1.209140	2.026756
H	5.120390	-2.315724	2.744704
H	5.873939	-2.705315	1.195299
H	-2.058333	-2.255807	-2.027976
H	-4.185650	-1.896550	2.693892
H	-4.075091	-0.272550	3.380852
H	-5.600047	-1.155960	3.428270
H	-3.856307	2.115097	2.478221
H	-2.239094	1.793182	1.838325
H	-3.113066	3.247401	1.357127

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	O3	1.454204
S1	O2	1.454192
S1	C9	1.779722
S1	C15	1.774110
O4	C20	1.214100
N5	C19	1.463658
N5	C18	1.466332
N5	C20	1.330081
N6	C20	1.436510
N6	C22	1.348989
N6	N7	1.333012
N7	C15	1.300726
N8	C22	1.303743
N8	C15	1.344142
C9	C11	1.410457
C9	C10	1.408285
C10	C13	1.391325
C10	C16	1.505300
C11	C14	1.388989
C11	C17	1.505396
C12	C14	1.387770
C12	C13	1.386361
C12	C21	1.496054
C13	H25	1.083496
C14	H26	1.083783
C16	H33	1.088250
C16	H32	1.088623
C16	H31	1.088482
C17	H35	1.088872
C17	H34	1.088477
C17	H36	1.088720
C18	C23	1.517726
C18	H28	1.091078
C18	H27	1.088640
C19	H29	1.085602
C19	H30	1.091621
C19	C24	1.515325
C21	H37	1.092164
C21	H39	1.089186
C21	H38	1.089940
C22	H40	1.078140
C23	H42	1.090252
C23	H41	1.089160
C23	H43	1.090576
C24	H46	1.090450
C24	H45	1.088942
C24	H44	1.090909

Solvation input


CPCM Dielectric	-0.03561734Eh
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	-1465.94735028	Eh
Nuclear Repulsion	2365.54584808	Eh
Electronic Energy	-3831.49319836	Eh
One Electron Energy	-6705.54109626	Eh
Two Electron Energy	2874.04789790	Eh
Potential Energy	-2926.44530305	Eh
Kinetic Energy	1460.49795277	Eh
Virial Ratio	2.00373119
Dispersion correction	-0.024053190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.11021	4.14182	-0.96839
y	-2.21349	1.25857	-0.95492
z	20.14696	-18.11828	2.02867
μ [Debye]			6.20801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94735028	Eh
Final Single Point Energy	-1465.97140347
CPCM Dielectric	-0.03561734	Eh
Nuclear Repulsion	2365.54584808	Eh
Dispersion correction	-0.024053190	Eh

Report data

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