cafenstrole_CONF57_water

Title:	cafenstrole_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368454
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_CONF57_water
S	0.930766	0.536568	-1.473158
O	0.603012	1.934698	-1.221960
O	0.921480	0.075471	-2.854647
O	-4.056405	-2.120931	0.265344
N	-4.004912	0.005894	1.045611
N	-2.091063	-1.031012	0.102043
N	-1.446948	0.043896	-0.352431
N	-0.131440	-1.777909	-0.468882
C	2.444690	0.098052	-0.655574
C	3.554927	-0.353915	-1.390914
C	2.492657	0.245339	0.744610
C	4.773093	-0.595712	0.708644
C	4.697418	-0.692991	-0.672221
C	3.664166	-0.117207	1.393690
C	-0.292492	-0.461094	-0.664844
C	3.641408	-0.487485	-2.886277
C	1.358928	0.732116	1.605119
C	-5.460250	-0.004961	1.231789
C	-3.297880	1.183889	1.549031
C	-3.475278	-1.074454	0.486011
C	6.026399	-0.959734	1.439811
C	-1.293596	-2.112498	0.017778
C	-6.241693	0.153534	-0.058520
C	-3.515659	2.420630	0.702132
H	5.561769	-1.046336	-1.221628
H	3.708170	-0.019717	2.471986
H	-5.752945	-0.918396	1.750122
H	-5.692745	0.818264	1.904104
H	-3.673573	1.357576	2.558302
H	-2.239305	0.970027	1.658034
H	3.401267	0.438401	-3.404557
H	4.660300	-0.755624	-3.157620
H	2.986617	-1.266341	-3.271992
H	1.747781	1.033835	2.575505
H	0.829498	1.585638	1.191913
H	0.630625	-0.058179	1.795360
H	6.655201	-1.624549	0.849863
H	6.612504	-0.066572	1.664520
H	5.806297	-1.446827	2.389150
H	-1.591958	-3.099975	0.330019
H	-7.307080	0.180929	0.169659
H	-5.984412	1.082258	-0.566939
H	-6.074811	-0.671631	-0.748744
H	-4.569603	2.695030	0.651054
H	-2.980033	3.260132	1.145353
H	-3.147015	2.283356	-0.312838

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	1.457838
S1	C9	1.775586
S1	O3	1.456437
S1	C15	1.773432
O4	C20	1.217176
N5	C20	1.326957
N5	C18	1.467238
N5	C19	1.463215
N6	N7	1.332988
N6	C22	1.346353
N6	C20	1.437139
N7	C15	1.298224
N8	C22	1.303608
N8	C15	1.341022
C9	C11	1.408726
C9	C10	1.406281
C10	C13	1.391682
C10	C16	1.503805
C11	C17	1.504250
C11	C14	1.387508
C12	C13	1.386354
C12	C14	1.388515
C12	C21	1.495959
C13	H25	1.083422
C14	H26	1.083588
C16	H32	1.087964
C16	H33	1.088184
C16	H31	1.087909
C17	H35	1.086064
C17	H34	1.088067
C17	H36	1.091413
C18	H27	1.090277
C18	H28	1.088008
C18	C23	1.516796
C19	C24	1.514660
C19	H30	1.085449
C19	H29	1.090844
C21	H38	1.091674
C21	H39	1.089472
C21	H37	1.088765
C22	H40	1.077787
C23	H42	1.089592
C23	H41	1.089892
C23	H43	1.088649
C24	H45	1.090002
C24	H44	1.090276
C24	H46	1.088534

Solvation input


CPCM Dielectric	-0.04758910Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94191400	Eh
Nuclear Repulsion	2357.07586018	Eh
Electronic Energy	-3823.01777418	Eh
One Electron Energy	-6688.63757092	Eh
Two Electron Energy	2865.61979674	Eh
Potential Energy	-2926.48442820	Eh
Kinetic Energy	1460.54251420	Eh
Virial Ratio	2.00369685
Dispersion correction	-0.024232529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20282	5.35796	0.15515
y	6.93110	-6.92143	0.00967
z	12.74351	-9.17889	3.56462
μ [Debye]			9.06917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.941914	Eh
Final Single Point Energy	-1465.96614653
CPCM Dielectric	-0.0475891	Eh
Nuclear Repulsion	2357.07586018	Eh
Dispersion correction	-0.024232529	Eh

Report data

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