cafenstrole_CONF15_water

Title:	cafenstrole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368468
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_CONF15_water
S	1.269480	2.078988	-0.690576
O	1.300590	3.086239	0.360041
O	1.737530	2.485609	-2.008731
O	-4.340538	0.096497	-0.123549
N	-2.816265	-1.268497	0.858285
N	-2.173710	0.598640	-0.460782
N	-0.925126	0.718570	-0.019129
N	-1.254196	2.040915	-1.806307
C	2.039778	0.555884	-0.187719
C	2.060719	-0.489401	-1.133822
C	2.532642	0.380850	1.116898
C	3.077302	-1.926443	0.543473
C	2.581728	-1.712200	-0.735810
C	3.046751	-0.871558	1.442034
C	-0.426854	1.570865	-0.861402
C	1.554207	-0.395691	-2.546781
C	2.551169	1.413363	2.209398
C	-3.890473	-2.039177	1.491350
C	-1.488378	-1.888139	0.940475
C	-3.192812	-0.232730	0.113973
C	3.641636	-3.255565	0.933304
C	-2.358387	1.406011	-1.524506
C	-4.492674	-3.087480	0.573576
C	-0.757026	-1.582129	2.232206
H	2.591390	-2.527009	-1.449940
H	3.425797	-1.024931	2.445253
H	-3.458091	-2.515836	2.370584
H	-4.656341	-1.357809	1.857327
H	-1.651704	-2.963903	0.859583
H	-0.885664	-1.617139	0.079222
H	0.530640	-0.030544	-2.622954
H	2.179323	0.248862	-3.161388
H	1.564835	-1.385829	-2.996923
H	1.549990	1.736713	2.489000
H	3.012133	0.981357	3.095192
H	3.126038	2.296857	1.941017
H	3.562893	-3.424868	2.006255
H	3.135541	-4.070418	0.417125
H	4.699775	-3.314261	0.670439
H	-3.288442	1.483560	-2.063112
H	-3.736286	-3.786678	0.215302
H	-5.240974	-3.662597	1.118928
H	-4.980882	-2.638765	-0.290618
H	-0.530457	-0.521886	2.328036
H	-1.336890	-1.889669	3.103395
H	0.183655	-2.133009	2.253727

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	1.456689
S1	O2	1.455788
S1	C9	1.779345
S1	C15	1.779022
O4	C20	1.217408
N5	C20	1.329888
N5	C19	1.467650
N5	C18	1.465825
N6	C22	1.348133
N6	N7	1.329813
N6	C20	1.435301
N7	C15	1.297731
N8	C15	1.341002
N8	C22	1.304512
C9	C11	1.405552
C9	C10	1.410025
C10	C16	1.503925
C10	C13	1.387480
C11	C17	1.503324
C11	C14	1.392317
C12	C14	1.386047
C12	C21	1.495663
C12	C13	1.388546
C13	H25	1.083508
C14	H26	1.083350
C16	H31	1.089415
C16	H32	1.088099
C16	H33	1.087710
C17	H35	1.088002
C17	H34	1.088619
C17	H36	1.087688
C18	H27	1.089592
C18	C23	1.517858
C18	H28	1.088465
C19	C24	1.515614
C19	H30	1.085570
C19	H29	1.091094
C21	H37	1.089077
C21	H39	1.091880
C21	H38	1.089293
C22	H40	1.077549
C23	H41	1.090578
C23	H43	1.089277
C23	H42	1.090010
C24	H44	1.088408
C24	H45	1.090777
C24	H46	1.090327

Solvation input


CPCM Dielectric	-0.04858555Eh
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	-1465.94146103	Eh
Nuclear Repulsion	2433.30939557	Eh
Electronic Energy	-3899.25085660	Eh
One Electron Energy	-6839.99339776	Eh
Two Electron Energy	2940.74254116	Eh
Potential Energy	-2926.46573162	Eh
Kinetic Energy	1460.52427060	Eh
Virial Ratio	2.00370907
Dispersion correction	-0.026928663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11312	0.01800	-0.09512
y	-30.58431	25.41763	-5.16669
z	13.76722	-12.12032	1.64691
μ [Debye]			13.78583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94146103	Eh
Final Single Point Energy	-1465.96838969
CPCM Dielectric	-0.04858555	Eh
Nuclear Repulsion	2433.30939557	Eh
Dispersion correction	-0.026928663	Eh

Report data

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