cafenstrole_CONF12_octanol

Title:	cafenstrole_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368545
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_CONF12_octanol
S	1.412558	2.028621	0.445940
O	2.029789	2.476061	1.685949
O	1.336943	2.995933	-0.638459
O	-3.864090	-0.507075	1.622035
N	-2.944520	-1.305578	-0.291852
N	-2.035547	0.559466	0.848724
N	-0.781179	0.463588	0.406136
N	-1.078998	2.393105	1.512899
C	2.108952	0.482308	-0.089696
C	2.247872	0.195827	-1.458748
C	2.459986	-0.457361	0.901998
C	3.185619	-1.973351	-0.857351
C	2.799344	-1.036659	-1.801886
C	2.995216	-1.666946	0.484475
C	-0.261565	1.577883	0.825977
C	1.831230	1.079247	-2.602807
C	2.276682	-0.273003	2.383709
C	-3.898252	-2.415517	-0.313237
C	-2.173024	-1.121508	-1.522093
C	-3.025530	-0.474255	0.744578
C	3.776854	-3.288055	-1.258835
C	-2.195360	1.717742	1.521153
C	-5.247870	-2.031055	-0.890995
C	-0.954210	-2.019464	-1.606360
H	2.917441	-1.271524	-2.853111
H	3.266321	-2.398717	1.236722
H	-3.448748	-3.208430	-0.911057
H	-4.008799	-2.814873	0.693939
H	-2.852405	-1.345548	-2.347123
H	-1.897999	-0.077479	-1.644469
H	0.789640	1.388791	-2.537701
H	2.439928	1.978120	-2.678539
H	1.947916	0.528703	-3.534455
H	1.271732	0.050275	2.655592
H	2.449325	-1.223998	2.884426
H	2.978398	0.447182	2.799837
H	4.813553	-3.366459	-0.925893
H	3.234308	-4.118808	-0.805329
H	3.762533	-3.425092	-2.339019
H	-3.124138	2.017560	1.979414
H	-5.891047	-2.910436	-0.937216
H	-5.751618	-1.281834	-0.281413
H	-5.153118	-1.640183	-1.905254
H	-1.225615	-3.073864	-1.532679
H	-0.463263	-1.877840	-2.569761
H	-0.236233	-1.795251	-0.819885

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	1.778470
S1	O2	1.455609
S1	O3	1.455105
S1	C15	1.774903
O4	C20	1.214163
N5	C19	1.463756
N5	C20	1.331108
N5	C18	1.463566
N6	C22	1.348816
N6	N7	1.333610
N6	C20	1.435093
N7	C15	1.299199
N8	C15	1.343371
N8	C22	1.304779
C9	C10	1.405587
C9	C11	1.410553
C10	C16	1.504291
C10	C13	1.393157
C11	C17	1.504346
C11	C14	1.387045
C12	C14	1.389473
C12	C13	1.385188
C12	C21	1.496394
C13	H25	1.083597
C14	H26	1.083911
C16	H31	1.088561
C16	H33	1.088431
C16	H32	1.088219
C17	H36	1.088225
C17	H34	1.090116
C17	H35	1.088538
C18	H27	1.090025
C18	C23	1.517592
C18	H28	1.089086
C19	H30	1.086559
C19	H29	1.091983
C19	C24	1.516223
C21	H39	1.088936
C21	H37	1.091670
C21	H38	1.090951
C22	H40	1.078203
C23	H41	1.090470
C23	H43	1.091091
C23	H42	1.089350
C24	H44	1.091260
C24	H45	1.090517
C24	H46	1.088258

Solvation input


CPCM Dielectric	-0.03950714Eh
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	-1465.94734961	Eh
Nuclear Repulsion	2421.74783772	Eh
Electronic Energy	-3887.69518733	Eh
One Electron Energy	-6817.12746109	Eh
Two Electron Energy	2929.43227375	Eh
Potential Energy	-2926.45017136	Eh
Kinetic Energy	1460.50282174	Eh
Virial Ratio	2.00372784
Dispersion correction	-0.026364097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.50958	3.59526	-0.91432
y	-27.79879	23.70579	-4.09300
z	-15.83035	13.52315	-2.30720
μ [Debye]			12.16664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94734961	Eh
Final Single Point Energy	-1465.97371371
CPCM Dielectric	-0.03950714	Eh
Nuclear Repulsion	2421.74783772	Eh
Dispersion correction	-0.026364097	Eh

Report data

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