cafenstrole_CONF67_gas

Title:	cafenstrole_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368562
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_gas
S	1.071388	1.043839	-1.613130
O	0.692575	2.350356	-1.116555
O	1.451620	0.885141	-2.999975
O	-4.178555	-1.656257	-0.583314
N	-3.747928	-0.003427	0.910982
N	-2.116823	-0.751200	-0.638247
N	-1.339140	0.334530	-0.615217
N	-0.377008	-1.291837	-1.824251
C	2.287787	0.299915	-0.531810
C	3.185075	-0.656947	-1.039955
C	2.294418	0.660853	0.829299
C	4.181538	-0.835908	1.176506
C	4.120510	-1.191976	-0.160237
C	3.251994	0.077189	1.648814
C	-0.318071	-0.036515	-1.333882
C	3.209442	-1.183435	-2.450078
C	1.337681	1.617012	1.492916
C	-5.142041	-0.013500	1.344596
C	-2.823122	0.718775	1.782649
C	-3.438355	-0.838951	-0.090975
C	5.223102	-1.413144	2.086464
C	-1.527224	-1.714424	-1.384887
C	-5.455764	-1.114849	2.344597
C	-2.758609	2.210333	1.508842
H	4.820032	-1.926465	-0.541541
H	3.264739	0.346572	2.698608
H	-5.345030	0.965493	1.781854
H	-5.785061	-0.104582	0.470795
H	-3.165231	0.543420	2.806086
H	-1.830913	0.278799	1.725459
H	3.908659	-2.016201	-2.505337
H	2.235431	-1.545328	-2.772450
H	3.530121	-0.429773	-3.165061
H	0.294942	1.416495	1.254761
H	1.451063	1.539251	2.573148
H	1.531717	2.648578	1.208239
H	6.094198	-0.757369	2.140251
H	4.846253	-1.534842	3.101543
H	5.569368	-2.385174	1.737682
H	-1.974588	-2.677616	-1.567219
H	-5.318722	-2.098504	1.899749
H	-4.826887	-1.046337	3.233415
H	-6.492588	-1.036817	2.671682
H	-2.131881	2.694831	2.258172
H	-2.331235	2.411331	0.529702
H	-3.745070	2.672790	1.562603

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	1.446755
S1	O2	1.448127
S1	C9	1.789498
S1	C15	1.782061
O4	C20	1.207594
N5	C18	1.460025
N5	C19	1.461727
N5	C20	1.340841
N6	C20	1.433057
N6	C22	1.353846
N6	N7	1.335714
N7	C15	1.302588
N8	C15	1.348988
N8	C22	1.301775
C9	C11	1.408168
C9	C10	1.406742
C10	C13	1.391114
C10	C16	1.505400
C11	C14	1.388964
C11	C17	1.506643
C12	C13	1.384699
C12	C21	1.498693
C12	C14	1.385956
C13	H25	1.083604
C14	H26	1.083881
C16	H33	1.087218
C16	H31	1.088787
C16	H32	1.087928
C17	H34	1.088223
C17	H36	1.087575
C17	H35	1.088946
C18	H27	1.091250
C18	C23	1.520327
C18	H28	1.088714
C19	H30	1.086889
C19	H29	1.093257
C19	C24	1.517853
C21	H37	1.091669
C21	H39	1.089216
C21	H38	1.089592
C22	H40	1.077552
C23	H42	1.090953
C23	H41	1.088231
C23	H43	1.089990
C24	H46	1.090808
C24	H45	1.087090
C24	H44	1.090423

Total SCF energy

	Value	Units
Total Energy	-1465.91910011	Eh
Nuclear Repulsion	2374.63742044	Eh
Electronic Energy	-3840.55652055	Eh
One Electron Energy	-6722.76836925	Eh
Two Electron Energy	2882.21184870	Eh
Potential Energy	-2926.43949145	Eh
Kinetic Energy	1460.52039133	Eh
Virial Ratio	2.00369643
Dispersion correction	-0.024652614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09551	3.86567	-0.22983
y	-1.44005	0.61144	-0.82861
z	24.42524	-21.88632	2.53892
μ [Debye]			6.81349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91910011	Eh
Final Single Point Energy	-1465.94375273
Nuclear Repulsion	2374.63742044	Eh
Dispersion correction	-0.024652614	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License