cafenstrole_CONF63_water

Title:	cafenstrole_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368449
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_CONF63_water
S	1.383079	1.881043	0.522705
O	2.092848	2.382841	1.691295
O	1.112543	2.841687	-0.539433
O	-3.664414	-0.994181	1.850924
N	-3.248225	-0.997584	-0.383060
N	-1.980947	0.317723	1.117022
N	-0.825169	0.357314	0.456014
N	-0.842956	1.879756	2.112357
C	2.174120	0.428582	-0.118541
C	2.177731	0.169228	-1.501914
C	2.796387	-0.439677	0.799579
C	3.597839	-1.765714	-1.074633
C	2.907080	-0.930701	-1.940446
C	3.506057	-1.517383	0.288159
C	-0.195384	1.299652	1.090909
C	1.439956	0.945392	-2.558834
C	2.723148	-0.322510	2.297601
C	-4.279320	-2.014719	-0.605548
C	-2.762988	-0.325587	-1.592115
C	-3.042825	-0.620406	0.874286
C	4.415739	-2.904680	-1.594448
C	-1.971503	1.225010	2.110277
C	-5.683139	-1.441718	-0.670867
C	-1.709499	-1.115271	-2.342564
H	2.925268	-1.144128	-3.002470
H	3.992476	-2.191622	0.983129
H	-4.035860	-2.511684	-1.543806
H	-4.206130	-2.773795	0.171523
H	-3.635201	-0.177865	-2.231367
H	-2.403582	0.670912	-1.353062
H	1.431616	0.365500	-3.478871
H	0.405503	1.147663	-2.292923
H	1.918977	1.896722	-2.781482
H	1.719114	-0.108740	2.662729
H	3.028270	-1.267800	2.741755
H	3.387999	0.447356	2.683679
H	5.450321	-2.589875	-1.746300
H	4.432014	-3.738949	-0.894338
H	4.041983	-3.263568	-2.552282
H	-2.798161	1.378829	2.785062
H	-5.982847	-0.990964	0.274257
H	-5.771216	-0.687553	-1.453594
H	-6.390025	-2.238888	-0.900888
H	-2.073069	-2.104015	-2.624249
H	-1.451485	-0.588654	-3.261374
H	-0.801681	-1.238157	-1.754749

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	1.773862
S1	O2	1.456426
S1	O3	1.457451
S1	C15	1.775505
O4	C20	1.216512
N5	C18	1.465340
N5	C20	1.328673
N5	C19	1.465895
N6	C20	1.437564
N6	C22	1.345293
N6	N7	1.332037
N7	C15	1.299123
N8	C22	1.304728
N8	C15	1.341352
C9	C10	1.407479
C9	C11	1.408558
C10	C16	1.504600
C10	C13	1.390721
C11	C17	1.504381
C11	C14	1.388032
C12	C14	1.388270
C12	C13	1.387093
C12	C21	1.495464
C13	H25	1.083410
C14	H26	1.083598
C16	H32	1.087067
C16	H33	1.088146
C16	H31	1.087572
C17	H36	1.088015
C17	H34	1.089541
C17	H35	1.088093
C18	C23	1.517664
C18	H28	1.088757
C18	H27	1.089300
C19	H30	1.085969
C19	H29	1.091430
C19	C24	1.515458
C21	H39	1.089009
C21	H37	1.092026
C21	H38	1.089231
C22	H40	1.078127
C23	H42	1.090497
C23	H41	1.089157
C23	H43	1.089990
C24	H44	1.090479
C24	H46	1.088467
C24	H45	1.090004

Solvation input


CPCM Dielectric	-0.04878445Eh
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	-1465.94281285	Eh
Nuclear Repulsion	2396.92809044	Eh
Electronic Energy	-3862.87090329	Eh
One Electron Energy	-6767.76438437	Eh
Two Electron Energy	2904.89348108	Eh
Potential Energy	-2926.46536626	Eh
Kinetic Energy	1460.52255341	Eh
Virial Ratio	2.00371118
Dispersion correction	-0.025325151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.87476	5.62795	-1.24681
y	-21.28554	17.86027	-3.42526
z	-19.06684	16.35576	-2.71108
μ [Debye]			11.54685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94281285	Eh
Final Single Point Energy	-1465.968138
CPCM Dielectric	-0.04878445	Eh
Nuclear Repulsion	2396.92809044	Eh
Dispersion correction	-0.025325151	Eh

Report data

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