cafenstrole_CONF136_octanol

Title:	cafenstrole_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368536
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_CONF136_octanol
S	1.071611	1.360831	-1.053053
O	0.601301	2.462846	-0.230473
O	1.536164	1.651031	-2.398764
O	-4.185338	-1.401909	-1.336621
N	-3.697257	-0.801276	0.796335
N	-2.076551	-0.707803	-0.921549
N	-1.347762	0.317172	-0.480365
N	-0.272795	-0.769252	-2.124973
C	2.280573	0.404204	-0.160837
C	2.184225	0.341261	1.243132
C	3.299438	-0.274829	-0.860377
C	4.217732	-0.996725	1.279210
C	3.170939	-0.360203	1.927302
C	4.249169	-0.954682	-0.108041
C	-0.285699	0.230994	-1.227635
C	1.089572	0.943244	2.082408
C	3.444224	-0.362831	-2.355729
C	-5.108285	-0.906207	1.179560
C	-2.737380	-0.617896	1.885346
C	-3.416580	-0.997965	-0.489055
C	5.284159	-1.715103	2.044436
C	-1.427448	-1.340002	-1.919758
C	-5.940508	0.288446	0.749359
C	-2.758463	0.778444	2.475667
H	3.108636	-0.413424	3.007791
H	5.040279	-1.478469	-0.631668
H	-5.528108	-1.830929	0.780929
H	-5.131368	-0.998370	2.264169
H	-2.997407	-1.348838	2.653628
H	-1.737657	-0.881263	1.551870
H	0.092910	0.752859	1.689392
H	1.128864	0.510857	3.080945
H	1.200729	2.020997	2.190355
H	3.757146	0.579511	-2.799623
H	4.206583	-1.102505	-2.593529
H	2.525451	-0.674282	-2.848239
H	5.499591	-2.690270	1.606637
H	6.216461	-1.146777	2.032162
H	5.003098	-1.864084	3.086056
H	-1.826031	-2.195870	-2.440838
H	-6.962512	0.167056	1.110332
H	-5.547106	1.216840	1.163889
H	-5.985635	0.389792	-0.334431
H	-3.733039	1.021229	2.901412
H	-2.026953	0.844569	3.282061
H	-2.511070	1.531874	1.729340

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	1.781228
S1	O3	1.452916
S1	O2	1.453364
S1	C15	1.774627
O4	C20	1.213478
N5	C18	1.465903
N5	C20	1.330298
N5	C19	1.463194
N6	N7	1.332798
N6	C20	1.437680
N6	C22	1.348121
N7	C15	1.301467
N8	C22	1.304259
N8	C15	1.343828
C9	C10	1.408678
C9	C11	1.410152
C10	C13	1.390592
C10	C16	1.505003
C11	C17	1.504920
C11	C14	1.389316
C12	C13	1.385987
C12	C21	1.496297
C12	C14	1.388244
C13	H25	1.083592
C14	H26	1.083694
C16	H31	1.088137
C16	H33	1.088834
C16	H32	1.088843
C17	H35	1.088512
C17	H36	1.087985
C17	H34	1.087644
C18	H27	1.090994
C18	H28	1.088762
C18	C23	1.518178
C19	C24	1.516143
C19	H30	1.086285
C19	H29	1.091855
C21	H38	1.091940
C21	H37	1.090426
C21	H39	1.089111
C22	H40	1.078380
C23	H42	1.090191
C23	H43	1.089453
C23	H41	1.090655
C24	H44	1.090872
C24	H46	1.088974
C24	H45	1.090757

Solvation input


CPCM Dielectric	-0.03850812Eh
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	-1465.94747676	Eh
Nuclear Repulsion	2376.78462272	Eh
Electronic Energy	-3842.73209948	Eh
One Electron Energy	-6727.59411250	Eh
Two Electron Energy	2884.86201302	Eh
Potential Energy	-2926.44591998	Eh
Kinetic Energy	1460.49844322	Eh
Virial Ratio	2.00373094
Dispersion correction	-0.025023567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.88655	4.78585	-0.10070
y	-6.26641	3.58687	-2.67955
z	22.21599	-18.82360	3.39240
μ [Debye]			10.99117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94747676	Eh
Final Single Point Energy	-1465.97250033
CPCM Dielectric	-0.03850812	Eh
Nuclear Repulsion	2376.78462272	Eh
Dispersion correction	-0.025023567	Eh

Report data

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