cafenstrole_CONF24_octanol

Title:	cafenstrole_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368522
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_CONF24_octanol
S	1.038488	1.128020	-0.939551
O	0.720665	2.276763	-0.104392
O	1.102364	1.331689	-2.377601
O	-3.526453	-2.123477	0.993475
N	-4.228586	-0.101898	0.234905
N	-2.047914	-0.888450	-0.189896
N	-1.374100	0.260453	-0.140306
N	-0.120214	-1.356129	-1.066405
C	2.494911	0.306892	-0.335862
C	3.491141	-0.150112	-1.220579
C	2.605820	0.128537	1.056907
C	4.760554	-0.941807	0.706607
C	4.607598	-0.760814	-0.660430
C	3.745850	-0.500488	1.541918
C	-0.236952	-0.076903	-0.677043
C	3.470159	-0.051596	-2.721913
C	1.591424	0.565226	2.078605
C	-5.474338	-0.207842	0.997107
C	-4.132373	1.005379	-0.715547
C	-3.345646	-1.081758	0.398414
C	5.995534	-1.580743	1.258179
C	-1.279681	-1.853102	-0.728673
C	-5.308417	0.125657	2.467926
C	-3.940087	2.353684	-0.050782
H	5.385903	-1.115087	-1.326072
H	3.838144	-0.648379	2.611313
H	-6.181953	0.482539	0.540676
H	-5.894399	-1.207121	0.874725
H	-3.341215	0.814441	-1.435032
H	-5.062269	1.003912	-1.287630
H	2.598753	-0.535088	-3.160130
H	3.491139	0.978425	-3.072802
H	4.352941	-0.548817	-3.120023
H	1.605568	1.644404	2.224355
H	0.567921	0.281310	1.838784
H	1.828287	0.104871	3.036087
H	6.321801	-2.418957	0.642393
H	6.818620	-0.863326	1.284362
H	5.843699	-1.941720	2.274479
H	-1.609151	-2.871605	-0.860036
H	-6.277786	0.068737	2.964255
H	-4.639428	-0.569155	2.974690
H	-4.920616	1.135163	2.606136
H	-3.024091	2.383180	0.537532
H	-3.876049	3.128216	-0.815677
H	-4.778319	2.608014	0.599009

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	1.455374
S1	C9	1.777599
S1	O3	1.453805
S1	C15	1.774119
O4	C20	1.213247
N5	C20	1.329076
N5	C18	1.464266
N5	C19	1.462422
N6	C22	1.345740
N6	C20	1.437910
N6	N7	1.332840
N7	C15	1.301922
N8	C22	1.305913
N8	C15	1.342255
C9	C10	1.408563
C9	C11	1.408516
C10	C16	1.504709
C10	C13	1.390396
C11	C17	1.504514
C11	C14	1.389452
C12	C14	1.386409
C12	C21	1.495876
C12	C13	1.387424
C13	H25	1.083673
C14	H26	1.083511
C16	H32	1.088350
C16	H31	1.088645
C16	H33	1.088588
C17	H35	1.088890
C17	H36	1.088486
C17	H34	1.089068
C18	H28	1.090865
C18	H27	1.088887
C18	C23	1.517254
C19	C24	1.515524
C19	H30	1.091782
C19	H29	1.086300
C21	H39	1.089139
C21	H38	1.092174
C21	H37	1.090067
C22	H40	1.078497
C23	H41	1.090531
C23	H43	1.090227
C23	H42	1.089550
C24	H46	1.090663
C24	H44	1.089051
C24	H45	1.090443

Solvation input


CPCM Dielectric	-0.03741897Eh
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	-1465.94789369	Eh
Nuclear Repulsion	2353.09633281	Eh
Electronic Energy	-3819.04422650	Eh
One Electron Energy	-6680.86488715	Eh
Two Electron Energy	2861.82066066	Eh
Potential Energy	-2926.45751697	Eh
Kinetic Energy	1460.50962328	Eh
Virial Ratio	2.00372354
Dispersion correction	-0.023779165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55182	5.73259	-0.81923
y	1.77549	-2.83059	-1.05509
z	10.46221	-9.78327	0.67893
μ [Debye]			3.80872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94789369	Eh
Final Single Point Energy	-1465.97167285
CPCM Dielectric	-0.03741897	Eh
Nuclear Repulsion	2353.09633281	Eh
Dispersion correction	-0.023779165	Eh

Report data

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