cafenstrole_CONF97_octanol

Title:	cafenstrole_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368487
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_CONF97_octanol
S	1.075892	1.060241	-1.460186
O	0.778054	2.386653	-0.944244
O	1.315822	0.923438	-2.887048
O	-4.184211	-1.599482	-0.481660
N	-3.980225	0.296283	0.754185
N	-2.166086	-0.611565	-0.484531
N	-1.409650	0.485190	-0.565328
N	-0.301913	-1.296024	-1.364250
C	2.371570	0.289273	-0.514372
C	3.305970	-0.562989	-1.137603
C	2.396958	0.522442	0.874163
C	4.357641	-0.909243	1.035357
C	4.285246	-1.132201	-0.332971
C	3.401422	-0.090669	1.615094
C	-0.316523	0.020553	-1.091625
C	3.339589	-0.938185	-2.594288
C	1.419826	1.372786	1.640103
C	-5.410416	0.268930	1.068997
C	-3.154534	1.182849	1.585402
C	-3.535337	-0.666655	-0.053418
C	5.439210	-1.543754	1.851707
C	-1.487493	-1.671615	-0.976859
C	-5.739979	-0.524264	2.319925
C	-2.283229	0.455971	2.593647
H	5.013826	-1.787324	-0.796341
H	3.428755	0.076991	2.685197
H	-5.727436	1.305243	1.186748
H	-5.953952	-0.126690	0.213904
H	-2.561553	1.844137	0.960363
H	-3.857890	1.819237	2.119341
H	3.578977	-0.094521	-3.238129
H	4.109587	-1.692212	-2.747691
H	2.397690	-1.362810	-2.936735
H	1.594606	2.435800	1.481355
H	0.378846	1.171497	1.393438
H	1.535744	1.179750	2.705119
H	5.268176	-1.413941	2.919280
H	5.513095	-2.612365	1.646709
H	6.410853	-1.105709	1.615042
H	-1.889210	-2.670892	-1.020046
H	-5.419624	-1.562787	2.233513
H	-5.276229	-0.094330	3.208200
H	-6.818896	-0.520446	2.480131
H	-2.880559	-0.162855	3.263428
H	-1.532094	-0.181714	2.128449
H	-1.753058	1.189413	3.202020

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	1.453347
S1	O2	1.454054
S1	C9	1.779814
S1	C15	1.776403
O4	C20	1.214329
N5	C18	1.464685
N5	C19	1.469247
N5	C20	1.333191
N6	C20	1.436573
N6	C22	1.351511
N6	N7	1.334764
N7	C15	1.299155
N8	C22	1.302590
N8	C15	1.344586
C9	C11	1.408205
C9	C10	1.409919
C10	C13	1.389394
C10	C16	1.504604
C11	C14	1.390623
C11	C17	1.504838
C12	C13	1.388263
C12	C21	1.496270
C12	C14	1.385826
C13	H25	1.083848
C14	H26	1.083502
C16	H31	1.087937
C16	H32	1.088571
C16	H33	1.088462
C17	H35	1.088577
C17	H34	1.088920
C17	H36	1.088558
C18	H28	1.087718
C18	H27	1.090097
C18	C23	1.517429
C19	C24	1.517920
C19	H30	1.088481
C19	H29	1.086095
C21	H39	1.091780
C21	H38	1.090602
C21	H37	1.088952
C22	H40	1.077866
C23	H41	1.090241
C23	H43	1.090753
C23	H42	1.090385
C24	H46	1.090475
C24	H44	1.090117
C24	H45	1.089612

Solvation input


CPCM Dielectric	-0.03687564Eh
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	-1465.94595433	Eh
Nuclear Repulsion	2371.61924220	Eh
Electronic Energy	-3837.56519653	Eh
One Electron Energy	-6717.38180041	Eh
Two Electron Energy	2879.81660388	Eh
Potential Energy	-2926.44274310	Eh
Kinetic Energy	1460.49678877	Eh
Virial Ratio	2.00373104
Dispersion correction	-0.024991392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.52063	3.28786	-0.23277
y	-3.75532	2.73432	-1.02100
z	24.29482	-20.75584	3.53898
μ [Debye]			9.38091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94595433	Eh
Final Single Point Energy	-1465.97094572
CPCM Dielectric	-0.03687564	Eh
Nuclear Repulsion	2371.6192422	Eh
Dispersion correction	-0.024991392	Eh

Report data

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