cafenstrole_CONF2_octanol

Title:	cafenstrole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368525
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_CONF2_octanol
S	1.119903	1.372219	0.052148
O	1.240389	2.321655	1.148170
O	0.770646	1.885618	-1.264662
O	-3.658353	-2.141109	0.780729
N	-4.154873	-0.204374	-0.291289
N	-2.026978	-0.591904	0.672780
N	-1.313035	0.246245	-0.079410
N	-0.092304	-0.492547	1.654261
C	2.555962	0.330893	-0.063093
C	2.538987	-0.692293	-1.034273
C	3.684844	0.564029	0.742193
C	4.823509	-1.252892	-0.421479
C	3.681911	-1.462626	-1.184489
C	4.798198	-0.245792	0.529188
C	-0.177087	0.271586	0.552064
C	1.357973	-1.049219	-1.894637
C	3.817404	1.604753	1.820350
C	-5.475728	-0.718255	-0.658550
C	-3.964767	1.233898	-0.495726
C	-3.362225	-1.032739	0.384271
C	6.033788	-2.111553	-0.612009
C	-1.275234	-1.040298	1.700201
C	-6.496803	-0.596932	0.458926
C	-3.592645	1.590965	-1.921721
H	3.679934	-2.251420	-1.927825
H	5.679727	-0.073516	1.135105
H	-5.804963	-0.149205	-1.527898
H	-5.381245	-1.753298	-0.984786
H	-4.910425	1.710964	-0.229378
H	-3.231195	1.622675	0.204867
H	0.930661	-0.200325	-2.422253
H	1.661250	-1.779567	-2.642872
H	0.561086	-1.514136	-1.310368
H	3.730656	2.620243	1.438742
H	3.076224	1.481350	2.607538
H	4.799785	1.513780	2.279934
H	6.913491	-1.681815	-0.134921
H	5.874965	-3.102424	-0.181019
H	6.255783	-2.255410	-1.669808
H	-1.633029	-1.736785	2.441551
H	-6.226232	-1.201354	1.324037
H	-6.612080	0.437476	0.786453
H	-7.469896	-0.939271	0.104669
H	-2.637027	1.154661	-2.206685
H	-4.349645	1.257008	-2.632660
H	-3.512723	2.674847	-2.016682

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	1.455064
S1	C9	1.777612
S1	O3	1.455867
S1	C15	1.772990
O4	C20	1.213818
N5	C19	1.465115
N5	C18	1.464108
N5	C20	1.330737
N6	C22	1.349730
N6	C20	1.435429
N6	N7	1.333416
N7	C15	1.299915
N8	C22	1.304402
N8	C15	1.343847
C9	C11	1.406134
C9	C10	1.410811
C10	C16	1.504133
C10	C13	1.386453
C11	C17	1.504361
C11	C14	1.393104
C12	C14	1.385157
C12	C21	1.496120
C12	C13	1.389035
C13	H25	1.083858
C14	H26	1.083470
C16	H33	1.092038
C16	H31	1.087012
C16	H32	1.088688
C17	H36	1.088378
C17	H34	1.088288
C17	H35	1.088228
C18	H28	1.089344
C18	C23	1.518574
C18	H27	1.089945
C19	H30	1.086327
C19	H29	1.092155
C19	C24	1.516388
C21	H38	1.092155
C21	H37	1.089112
C21	H39	1.090374
C22	H40	1.078291
C23	H43	1.090690
C23	H41	1.089473
C23	H42	1.091129
C24	H46	1.090965
C24	H44	1.088472
C24	H45	1.090876

Solvation input


CPCM Dielectric	-0.03661890Eh
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	-1465.94809853	Eh
Nuclear Repulsion	2347.49823463	Eh
Electronic Energy	-3813.44633316	Eh
One Electron Energy	-6669.52936089	Eh
Two Electron Energy	2856.08302773	Eh
Potential Energy	-2926.44079641	Eh
Kinetic Energy	1460.49269788	Eh
Virial Ratio	2.00373532
Dispersion correction	-0.023608808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.29400	7.55784	-0.73617
y	-4.09515	2.77084	-1.32431
z	-7.48278	7.05932	-0.42346
μ [Debye]			3.99884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94809853	Eh
Final Single Point Energy	-1465.97170734
CPCM Dielectric	-0.0366189	Eh
Nuclear Repulsion	2347.49823463	Eh
Dispersion correction	-0.023608808	Eh

Report data

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