cafenstrole_CONF67_water

Title:	cafenstrole_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368445
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_CONF67_water
S	1.046606	0.877076	-1.432452
O	0.725795	2.214952	-0.953438
O	1.234351	0.702451	-2.865139
O	-4.174543	-1.788533	-0.377649
N	-3.944437	0.090288	0.874647
N	-2.150378	-0.801453	-0.392451
N	-1.419919	0.302733	-0.539137
N	-0.247971	-1.512516	-1.166720
C	2.397283	0.185631	-0.507917
C	3.430559	-0.526763	-1.148811
C	2.366018	0.342802	0.891985
C	4.425836	-0.941782	1.039197
C	4.424747	-1.068703	-0.342655
C	3.390515	-0.235419	1.631674
C	-0.304926	-0.183727	-0.993690
C	3.572893	-0.764827	-2.627065
C	1.316732	1.093837	1.665668
C	-5.354082	0.028229	1.269495
C	-3.132349	1.036252	1.644358
C	-3.515457	-0.858986	0.050306
C	5.522846	-1.544470	1.857769
C	-1.437755	-1.876727	-0.780660
C	-5.600892	-0.915380	2.432354
C	-3.213942	2.457336	1.124911
H	5.226601	-1.620150	-0.818877
H	3.372498	-0.129808	2.709592
H	-5.650792	1.041082	1.539911
H	-5.958661	-0.248941	0.408021
H	-3.508439	0.998101	2.667847
H	-2.101417	0.699130	1.698286
H	4.459631	-1.370145	-2.801612
H	2.722853	-1.299541	-3.046677
H	3.697811	0.160433	-3.186328
H	0.295960	0.802184	1.422285
H	1.451787	0.904469	2.728474
H	1.397495	2.168967	1.514987
H	6.446761	-0.975041	1.742131
H	5.272368	-1.558483	2.917023
H	5.735782	-2.565643	1.541688
H	-1.815366	-2.885601	-0.749945
H	-5.356686	-1.945929	2.177625
H	-5.017593	-0.631544	3.309068
H	-6.653617	-0.880406	2.712685
H	-2.645547	3.115366	1.782105
H	-2.803406	2.544469	0.120883
H	-4.242444	2.819736	1.107707

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	1.455450
S1	O2	1.456807
S1	C9	1.776848
S1	C15	1.773261
O4	C20	1.217209
N5	C18	1.465215
N5	C19	1.465193
N5	C20	1.328414
N6	C20	1.436240
N6	C22	1.347127
N6	N7	1.332034
N7	C15	1.298642
N8	C15	1.341217
N8	C22	1.302796
C9	C11	1.409044
C9	C10	1.409223
C10	C13	1.389963
C10	C16	1.504051
C11	C14	1.389631
C11	C17	1.504540
C12	C14	1.386314
C12	C13	1.387669
C12	C21	1.495568
C13	H25	1.083444
C14	H26	1.083229
C16	H31	1.087741
C16	H32	1.088376
C16	H33	1.088341
C17	H34	1.089161
C17	H35	1.087960
C17	H36	1.088638
C18	H27	1.089510
C18	C23	1.517746
C18	H28	1.088337
C19	H30	1.085993
C19	H29	1.091068
C19	C24	1.515243
C21	H37	1.091440
C21	H39	1.089974
C21	H38	1.088556
C22	H40	1.077664
C23	H42	1.090609
C23	H41	1.089291
C23	H43	1.089972
C24	H45	1.088211
C24	H46	1.090617
C24	H44	1.089945

Solvation input


CPCM Dielectric	-0.04719929Eh
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	-1465.94301110	Eh
Nuclear Repulsion	2362.00053151	Eh
Electronic Energy	-3827.94354261	Eh
One Electron Energy	-6698.28103399	Eh
Two Electron Energy	2870.33749138	Eh
Potential Energy	-2926.47472217	Eh
Kinetic Energy	1460.53171107	Eh
Virial Ratio	2.00370502
Dispersion correction	-0.024134336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43940	4.40018	-0.03921
y	0.76394	-1.68451	-0.92057
z	21.43677	-17.59300	3.84377
μ [Debye]			10.04689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9430111	Eh
Final Single Point Energy	-1465.96714544
CPCM Dielectric	-0.04719929	Eh
Nuclear Repulsion	2362.00053151	Eh
Dispersion correction	-0.024134336	Eh

Report data

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