cafenstrole_CONF121_water

Title:	cafenstrole_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368475
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_CONF121_water
S	1.090413	1.270658	-1.411433
O	0.838612	2.562648	-0.790688
O	1.421705	1.259541	-2.828180
O	-4.438310	-0.854183	-0.773127
N	-3.712178	0.222956	1.100070
N	-2.256688	-0.278918	-0.679439
N	-1.411916	0.743927	-0.569663
N	-0.494524	-0.923088	-1.769920
C	2.268765	0.340891	-0.456005
C	3.191531	-0.512606	-1.088897
C	2.212312	0.453691	0.950217
C	4.067848	-1.112181	1.106430
C	4.078532	-1.213015	-0.275460
C	3.121567	-0.283606	1.694263
C	-0.384424	0.302080	-1.232680
C	3.310673	-0.761589	-2.567725
C	1.248359	1.303524	1.731351
C	-5.066532	0.239712	1.655325
C	-2.615868	0.427817	2.061248
C	-3.571983	-0.325583	-0.104348
C	5.029580	-1.882335	1.954300
C	-1.698658	-1.263952	-1.406366
C	-5.411413	-1.021016	2.425753
C	-1.793976	-0.811769	2.368084
H	4.798172	-1.869996	-0.748612
H	3.084915	-0.207809	2.774642
H	-5.131005	1.111071	2.306185
H	-5.776503	0.404801	0.847804
H	-1.980400	1.248581	1.737753
H	-3.096049	0.765772	2.977042
H	3.650170	0.116879	-3.111766
H	4.041832	-1.549829	-2.734493
H	2.373761	-1.088384	-3.013266
H	1.267043	0.994459	2.774165
H	1.524138	2.356564	1.699584
H	0.218550	1.223949	1.393144
H	5.630721	-1.211014	2.568983
H	4.499466	-2.548275	2.636713
H	5.706407	-2.484993	1.351342
H	-2.192780	-2.197398	-1.624307
H	-6.436670	-0.956783	2.789968
H	-5.333396	-1.908194	1.797470
H	-4.761734	-1.155099	3.290716
H	-1.110501	-0.582433	3.185799
H	-2.426866	-1.640276	2.685664
H	-1.184081	-1.151208	1.530733

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	1.455009
S1	O2	1.455323
S1	C9	1.779276
S1	C15	1.773482
O4	C20	1.215404
N5	C18	1.463852
N5	C19	1.472320
N5	C20	1.330854
N6	N7	1.331128
N6	C20	1.436283
N6	C22	1.345404
N7	C15	1.300215
N8	C22	1.303188
N8	C15	1.342306
C9	C11	1.411868
C9	C10	1.407305
C10	C13	1.392488
C10	C16	1.504367
C11	C14	1.387067
C11	C17	1.503859
C12	C14	1.388356
C12	C13	1.385605
C12	C21	1.495643
C13	H25	1.083226
C14	H26	1.083655
C16	H32	1.087992
C16	H33	1.087707
C16	H31	1.087633
C17	H36	1.086841
C17	H35	1.089016
C17	H34	1.087810
C18	H27	1.089515
C18	H28	1.087843
C18	C23	1.517214
C19	H30	1.087872
C19	H29	1.087254
C19	C24	1.518627
C21	H37	1.090815
C21	H39	1.088508
C21	H38	1.090956
C22	H40	1.078414
C23	H42	1.089913
C23	H43	1.090056
C23	H41	1.089922
C24	H44	1.090133
C24	H45	1.089876
C24	H46	1.090114

Solvation input


CPCM Dielectric	-0.04860559Eh
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	-1465.94133483	Eh
Nuclear Repulsion	2392.63800370	Eh
Electronic Energy	-3858.57933853	Eh
One Electron Energy	-6759.12189730	Eh
Two Electron Energy	2900.54255876	Eh
Potential Energy	-2926.47571467	Eh
Kinetic Energy	1460.53437984	Eh
Virial Ratio	2.00370204
Dispersion correction	-0.026005118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58019	1.55368	-0.02651
y	-11.50220	9.22205	-2.28014
z	25.94600	-21.73329	4.21271
μ [Debye]			12.17591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94133483	Eh
Final Single Point Energy	-1465.96733995
CPCM Dielectric	-0.04860559	Eh
Nuclear Repulsion	2392.6380037	Eh
Dispersion correction	-0.026005118	Eh

Report data

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