cafenstrole_CONF50_water

Title:	cafenstrole_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368457
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_CONF50_water
S	1.243286	1.469004	-1.203272
O	0.938712	2.667713	-0.434611
O	1.771089	1.649813	-2.548103
O	-3.682674	-1.835128	-0.642001
N	-3.403339	-0.413815	1.106150
N	-2.056058	-0.286262	-0.836921
N	-0.964359	0.258724	-0.307283
N	-0.855836	0.298887	-2.552593
C	2.273264	0.358450	-0.273147
C	2.856583	-0.724998	-0.961388
C	2.481644	0.555244	1.105301
C	3.964840	-1.381455	1.101304
C	3.697272	-1.567509	-0.247683
C	3.336747	-0.331159	1.753206
C	-0.291928	0.587487	-1.370616
C	2.631958	-1.069578	-2.408666
C	1.864284	1.625202	1.964593
C	-4.440322	-1.109787	1.872571
C	-2.979159	0.874543	1.660099
C	-3.124804	-0.900992	-0.097615
C	4.908797	-2.286876	1.826186
C	-1.971544	-0.266869	-2.180257
C	-5.846085	-0.680342	1.496342
C	-1.958091	0.741647	2.772514
H	4.151508	-2.402766	-0.767183
H	3.508232	-0.194204	2.814218
H	-4.316202	-2.184771	1.751834
H	-4.252671	-0.895218	2.923900
H	-2.612611	1.524335	0.871579
H	-3.881137	1.355228	2.042989
H	2.999221	-2.077052	-2.592667
H	1.583052	-1.056611	-2.700524
H	3.170798	-0.400734	-3.077105
H	2.079086	1.404108	3.008314
H	2.274422	2.611162	1.751844
H	0.783638	1.683392	1.860106
H	4.700077	-2.313082	2.894660
H	4.862982	-3.304233	1.439412
H	5.937055	-1.940718	1.702757
H	-2.738807	-0.651146	-2.832625
H	-6.565439	-1.187936	2.139045
H	-5.984533	0.393101	1.630089
H	-6.085181	-0.931021	0.463642
H	-1.715387	1.731394	3.159806
H	-2.343976	0.151148	3.604208
H	-1.037765	0.278726	2.421557

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	1.455966
S1	O2	1.456197
S1	C9	1.777447
S1	C15	1.778190
O4	C20	1.216629
N5	C18	1.465303
N5	C20	1.328147
N5	C19	1.465147
N6	C22	1.346132
N6	C20	1.437597
N6	N7	1.330163
N7	C15	1.300356
N8	C22	1.305189
N8	C15	1.341026
C9	C11	1.407931
C9	C10	1.409892
C10	C13	1.387789
C10	C16	1.504595
C11	C14	1.391651
C11	C17	1.504768
C12	C13	1.387795
C12	C21	1.495425
C12	C14	1.386578
C13	H25	1.083450
C14	H26	1.083471
C16	H33	1.088353
C16	H32	1.088831
C16	H31	1.087999
C17	H36	1.087244
C17	H35	1.088849
C17	H34	1.088290
C18	H28	1.089287
C18	H27	1.088841
C18	C23	1.517281
C19	C24	1.515819
C19	H30	1.091434
C19	H29	1.085519
C21	H38	1.089361
C21	H39	1.091959
C21	H37	1.088985
C22	H40	1.077936
C23	H41	1.090041
C23	H43	1.089255
C23	H42	1.090567
C24	H44	1.090183
C24	H46	1.088332
C24	H45	1.090555

Solvation input


CPCM Dielectric	-0.04648018Eh
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	-1465.94126602	Eh
Nuclear Repulsion	2380.58713078	Eh
Electronic Energy	-3846.52839680	Eh
One Electron Energy	-6735.34143758	Eh
Two Electron Energy	2888.81304078	Eh
Potential Energy	-2926.45876606	Eh
Kinetic Energy	1460.51750004	Eh
Virial Ratio	2.00371359
Dispersion correction	-0.024509666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57288	4.64771	-0.92518
y	-8.44587	6.73649	-1.70938
z	23.66421	-20.36566	3.29855
μ [Debye]			9.73159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94126602	Eh
Final Single Point Energy	-1465.96577569
CPCM Dielectric	-0.04648018	Eh
Nuclear Repulsion	2380.58713078	Eh
Dispersion correction	-0.024509666	Eh

Report data

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