cafenstrole_CONF17_water

Title:	cafenstrole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368465
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_CONF17_water
S	1.621718	0.059773	1.916970
O	1.729897	-1.233797	2.579238
O	2.249243	1.201484	2.571017
O	-4.262027	-0.023412	0.950968
N	-3.026347	-0.423869	-0.915707
N	-2.031718	0.283740	1.105121
N	-0.814505	-0.199518	0.876131
N	-0.783374	1.212667	2.624779
C	2.094739	-0.023940	0.203571
C	2.602886	-1.208133	-0.356304
C	1.889923	1.134492	-0.574959
C	2.640049	-0.101127	-2.529814
C	2.865018	-1.206013	-1.724284
C	2.162572	1.058376	-1.932822
C	-0.118353	0.397847	1.793939
C	2.901915	-2.484849	0.379402
C	1.389186	2.454002	-0.056095
C	-4.210660	-0.898119	-1.636065
C	-1.858894	-0.145221	-1.761756
C	-3.202885	-0.069642	0.354128
C	2.921910	-0.144344	-3.998345
C	-2.000641	1.117222	2.161849
C	-5.050355	0.223375	-2.219109
C	-1.034738	-1.373971	-2.089561
H	3.252117	-2.112920	-2.173006
H	1.992627	1.936817	-2.543891
H	-3.853415	-1.550881	-2.432173
H	-4.806057	-1.523591	-0.973035
H	-2.250340	0.287501	-2.684016
H	-1.241338	0.629594	-1.315354
H	3.378356	-3.182929	-0.305955
H	3.580215	-2.337683	1.216516
H	2.001218	-2.964714	0.757600
H	1.364162	3.174116	-0.870992
H	0.374949	2.403729	0.340584
H	2.026887	2.865041	0.722703
H	2.219364	0.474157	-4.555789
H	3.923522	0.235838	-4.209126
H	2.870257	-1.160405	-4.386364
H	-2.867766	1.633578	2.540811
H	-5.460645	0.868682	-1.443279
H	-4.473642	0.840263	-2.909047
H	-5.884934	-0.200663	-2.777575
H	-0.587478	-1.810234	-1.199317
H	-1.634932	-2.139343	-2.583162
H	-0.232362	-1.097379	-2.774282

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	1.779464
S1	O3	1.457762
S1	O2	1.457266
S1	C15	1.776873
O4	C20	1.216609
N5	C20	1.330084
N5	C19	1.468465
N5	C18	1.465069
N6	C20	1.435445
N6	C22	1.346229
N6	N7	1.329504
N7	C15	1.297630
N8	C22	1.305815
N8	C15	1.340328
C9	C11	1.410682
C9	C10	1.404986
C10	C16	1.503558
C10	C13	1.392870
C11	C17	1.503683
C11	C14	1.387056
C12	C13	1.385735
C12	C21	1.495960
C12	C14	1.388824
C13	H25	1.083364
C14	H26	1.083488
C16	H32	1.087432
C16	H31	1.088130
C16	H33	1.088375
C17	H35	1.090210
C17	H36	1.087264
C17	H34	1.087772
C18	H28	1.088725
C18	H27	1.089729
C18	C23	1.517490
C19	C24	1.515426
C19	H30	1.086733
C19	H29	1.091349
C21	H39	1.088856
C21	H37	1.089430
C21	H38	1.091876
C22	H40	1.078027
C23	H42	1.090488
C23	H41	1.089344
C23	H43	1.090053
C24	H45	1.090720
C24	H46	1.090483
C24	H44	1.087613

Solvation input


CPCM Dielectric	-0.04979657Eh
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	-1465.94144577	Eh
Nuclear Repulsion	2438.88903506	Eh
Electronic Energy	-3904.83048083	Eh
One Electron Energy	-6851.11661909	Eh
Two Electron Energy	2946.28613826	Eh
Potential Energy	-2926.46709437	Eh
Kinetic Energy	1460.52564860	Eh
Virial Ratio	2.00370812
Dispersion correction	-0.027480947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.76037	4.70449	-1.05588
y	-4.03716	4.09098	0.05382
z	-32.83500	27.50521	-5.32979
μ [Debye]			13.81122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94144577	Eh
Final Single Point Energy	-1465.96892672
CPCM Dielectric	-0.04979657	Eh
Nuclear Repulsion	2438.88903506	Eh
Dispersion correction	-0.027480947	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License