cafenstrole_CONF23_gas

Title:	cafenstrole_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368577
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_CONF23_gas
S	1.118421	1.589750	-0.121531
O	1.480556	2.687434	0.750748
O	0.615406	1.870475	-1.450615
O	-3.561027	-1.661513	1.698709
N	-4.165585	0.002051	0.275494
N	-1.986072	-0.130943	1.184533
N	-1.333398	0.503907	0.206930
N	0.006113	0.205445	1.983150
C	2.441813	0.395810	-0.201525
C	3.473423	0.423251	0.751852
C	2.427266	-0.551516	-1.242561
C	4.575742	-1.379130	-0.461502
C	4.526974	-0.469526	0.580383
C	3.506608	-1.417423	-1.344276
C	-0.156144	0.688584	0.734217
C	3.532312	1.308531	1.967898
C	1.320775	-0.723080	-2.249475
C	-5.428085	-0.676401	-0.013268
C	-4.027476	1.373037	-0.211333
C	-3.314488	-0.660330	1.071034
C	5.744060	-2.301154	-0.635560
C	-1.158068	-0.320279	2.236674
C	-5.284018	-1.801517	-1.024838
C	-3.773218	1.467682	-1.704006
H	5.334822	-0.452679	1.302241
H	3.507384	-2.149151	-2.144013
H	-5.861112	-1.053839	0.913774
H	-6.112214	0.080816	-0.396377
H	-4.956471	1.889026	0.045365
H	-3.240179	1.885873	0.332821
H	2.615063	1.265055	2.550702
H	4.348825	0.976704	2.607232
H	3.710162	2.350437	1.713041
H	0.328915	-0.732154	-1.800740
H	1.325448	0.068286	-2.995477
H	1.453455	-1.672797	-2.764962
H	5.420285	-3.325959	-0.818032
H	6.352211	-1.997916	-1.489588
H	6.389351	-2.305217	0.241450
H	-1.454356	-0.831483	3.138051
H	-4.639106	-2.594119	-0.649431
H	-6.259762	-2.241166	-1.232536
H	-4.871356	-1.438177	-1.965605
H	-2.827378	0.998497	-1.964915
H	-4.572569	1.002765	-2.282394
H	-3.720952	2.514833	-2.001558

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	1.448549
S1	O2	1.448075
S1	C9	1.784169
S1	C15	1.780146
O4	C20	1.207114
N5	C19	1.461396
N5	C18	1.462049
N5	C20	1.340149
N6	C22	1.352198
N6	C20	1.434511
N6	N7	1.335936
N7	C15	1.303098
N8	C15	1.348920
N8	C22	1.302297
C9	C10	1.404955
C9	C11	1.407620
C10	C16	1.505309
C10	C13	1.391554
C11	C14	1.387487
C11	C17	1.505866
C12	C13	1.383937
C12	C21	1.498463
C12	C14	1.387013
C13	H25	1.083504
C14	H26	1.083977
C16	H33	1.087268
C16	H31	1.087610
C16	H32	1.088830
C17	H34	1.088683
C17	H36	1.088712
C17	H35	1.087567
C18	H27	1.090586
C18	C23	1.519841
C18	H28	1.090038
C19	H29	1.093238
C19	H30	1.085790
C19	C24	1.517128
C21	H37	1.090115
C21	H39	1.088836
C21	H38	1.091405
C22	H40	1.077774
C23	H43	1.089655
C23	H41	1.088605
C23	H42	1.090186
C24	H46	1.089860
C24	H44	1.087576
C24	H45	1.090707

Total SCF energy

	Value	Units
Total Energy	-1465.91886794	Eh
Nuclear Repulsion	2357.09188129	Eh
Electronic Energy	-3823.01074923	Eh
One Electron Energy	-6688.00655894	Eh
Two Electron Energy	2864.99580971	Eh
Potential Energy	-2926.45398481	Eh
Kinetic Energy	1460.53511687	Eh
Virial Ratio	2.00368615
Dispersion correction	-0.023805413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.39707	6.64432	-0.75275
y	-9.75122	8.68859	-1.06263
z	-10.94283	10.71048	-0.23235
μ [Debye]			3.36229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91886794	Eh
Final Single Point Energy	-1465.94267335
Nuclear Repulsion	2357.09188129	Eh
Dispersion correction	-0.023805413	Eh

Report data

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