cafenstrole_CONF116_octanol

Title:	cafenstrole_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368547
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_CONF116_octanol
S	1.109683	1.192387	-1.020071
O	0.758775	2.342215	-0.202298
O	1.418452	1.419749	-2.422258
O	-3.618697	-2.190343	0.260253
N	-4.070620	0.010786	0.577533
N	-2.104421	-0.712718	-0.520928
N	-1.304131	0.307865	-0.212665
N	-0.359376	-0.992077	-1.779330
C	2.393535	0.241699	-0.235287
C	3.313272	-0.485198	-1.016508
C	2.455693	0.235909	1.172935
C	4.457906	-1.141299	1.033405
C	4.334019	-1.152691	-0.347950
C	3.502471	-0.455796	1.769401
C	-0.285815	0.096330	-0.993793
C	3.289437	-0.635740	-2.513609
C	1.473517	0.896200	2.102469
C	-5.216204	-0.319630	1.430580
C	-3.931015	1.414738	0.186992
C	-3.340972	-1.014159	0.145896
C	5.557820	-1.893733	1.713687
C	-1.516270	-1.494854	-1.448548
C	-4.823042	-0.744910	2.833079
C	-3.415224	2.300198	1.303465
H	5.054640	-1.708540	-0.936204
H	3.565052	-0.461544	2.851306
H	-5.835370	0.574404	1.480998
H	-5.821375	-1.089435	0.949422
H	-3.301680	1.498993	-0.693867
H	-4.923194	1.748557	-0.122963
H	2.315677	-0.942406	-2.889142
H	3.573335	0.280214	-3.028200
H	4.005109	-1.403883	-2.801100
H	1.636308	0.523420	3.112279
H	1.597597	1.976989	2.131754
H	0.435101	0.689841	1.849094
H	5.241394	-2.914831	1.938188
H	6.446272	-1.961222	1.086864
H	5.838346	-1.427215	2.657492
H	-1.970272	-2.386217	-1.851085
H	-4.238744	0.028214	3.332629
H	-5.723015	-0.917890	3.424094
H	-4.245426	-1.668215	2.839721
H	-2.426374	1.988504	1.635737
H	-3.343577	3.328650	0.948053
H	-4.086005	2.298554	2.163665

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	1.453671
S1	O2	1.453958
S1	C9	1.779879
S1	C15	1.774668
O4	C20	1.213926
N5	C19	1.463931
N5	C18	1.466024
N5	C20	1.330116
N6	C20	1.436864
N6	C22	1.348383
N6	N7	1.333072
N7	C15	1.300721
N8	C22	1.304073
N8	C15	1.344288
C9	C11	1.409605
C9	C10	1.408759
C10	C13	1.390842
C10	C16	1.504840
C11	C14	1.389234
C11	C17	1.504888
C12	C13	1.386946
C12	C21	1.496246
C12	C14	1.387249
C13	H25	1.083654
C14	H26	1.083729
C16	H31	1.087786
C16	H33	1.088522
C16	H32	1.088289
C17	H36	1.088619
C17	H34	1.088661
C17	H35	1.088282
C18	C23	1.517380
C18	H28	1.091029
C18	H27	1.088671
C19	H29	1.085852
C19	H30	1.091754
C19	C24	1.515451
C21	H39	1.089542
C21	H38	1.089408
C21	H37	1.092322
C22	H40	1.078277
C23	H43	1.089117
C23	H42	1.090492
C23	H41	1.090264
C24	H45	1.090488
C24	H46	1.090823
C24	H44	1.088753

Solvation input


CPCM Dielectric	-0.03594593Eh
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	-1465.94783270	Eh
Nuclear Repulsion	2361.79555205	Eh
Electronic Energy	-3827.74338475	Eh
One Electron Energy	-6698.10075558	Eh
Two Electron Energy	2870.35737083	Eh
Potential Energy	-2926.44735643	Eh
Kinetic Energy	1460.49952372	Eh
Virial Ratio	2.00373044
Dispersion correction	-0.023935093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65621	4.64098	-1.01523
y	-1.37847	0.39191	-0.98657
z	18.33077	-16.60380	1.72697
μ [Debye]			5.67592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9478327	Eh
Final Single Point Energy	-1465.9717678
CPCM Dielectric	-0.03594593	Eh
Nuclear Repulsion	2361.79555205	Eh
Dispersion correction	-0.023935093	Eh

Report data

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