cafenstrole_CONF116_gas

Title:	cafenstrole_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368592
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_CONF116_gas
S	1.110156	1.224714	-1.060198
O	0.747297	2.369006	-0.250199
O	1.430007	1.413004	-2.459050
O	-3.691299	-2.159519	0.125642
N	-4.059867	0.034298	0.568532
N	-2.104452	-0.711370	-0.549857
N	-1.322372	0.337426	-0.277569
N	-0.309461	-1.040679	-1.730243
C	2.380913	0.268648	-0.245787
C	3.272296	-0.506899	-1.009618
C	2.459179	0.307116	1.158838
C	4.420521	-1.128171	1.047225
C	4.282117	-1.179192	-0.330210
C	3.492565	-0.393879	1.768131
C	-0.271360	0.100156	-1.010318
C	3.218062	-0.701728	-2.501259
C	1.502189	1.026767	2.072686
C	-5.218076	-0.319066	1.390290
C	-3.884270	1.450876	0.251494
C	-3.360677	-0.998889	0.079314
C	5.511754	-1.886577	1.740639
C	-1.469412	-1.538843	-1.412308
C	-4.846231	-0.844066	2.767194
C	-3.309625	2.261876	1.398215
H	4.982551	-1.771013	-0.907858
H	3.567713	-0.364108	2.848942
H	-5.816997	0.585684	1.491912
H	-5.833632	-1.048318	0.861489
H	-3.264015	1.564173	-0.632016
H	-4.871636	1.832450	-0.021422
H	2.230197	-1.004647	-2.840911
H	3.489366	0.199732	-3.045212
H	3.920340	-1.485433	-2.780916
H	1.682255	0.707261	3.097888
H	1.629454	2.105681	2.029310
H	0.458187	0.819039	1.844367
H	5.191122	-2.905858	1.964944
H	6.406884	-1.956660	1.123819
H	5.789692	-1.418063	2.683881
H	-1.895216	-2.463244	-1.766889
H	-4.243602	-0.121508	3.317053
H	-5.750597	-1.036628	3.344817
H	-4.292379	-1.778420	2.703320
H	-2.304941	1.924575	1.643081
H	-3.249155	3.312183	1.113760
H	-3.932449	2.197634	2.291435

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	1.447254
S1	O2	1.448161
S1	C9	1.786659
S1	C15	1.782051
O4	C20	1.207692
N5	C19	1.462204
N5	C18	1.463421
N5	C20	1.340028
N6	C20	1.434094
N6	C22	1.353443
N6	N7	1.336324
N7	C15	1.303014
N8	C22	1.301820
N8	C15	1.349536
C9	C11	1.407330
C9	C10	1.406938
C10	C13	1.390436
C10	C16	1.505288
C11	C14	1.389431
C11	C17	1.506269
C12	C14	1.385638
C12	C13	1.385311
C12	C21	1.498930
C13	H25	1.083761
C14	H26	1.083829
C16	H31	1.087658
C16	H33	1.088851
C16	H32	1.087254
C17	H36	1.088678
C17	H34	1.088828
C17	H35	1.087260
C18	C23	1.519789
C18	H28	1.091031
C18	H27	1.089773
C19	H29	1.085423
C19	H30	1.093148
C19	C24	1.517533
C21	H39	1.089248
C21	H38	1.089328
C21	H37	1.091811
C22	H40	1.077754
C23	H41	1.089769
C23	H43	1.088048
C23	H42	1.090232
C24	H45	1.089824
C24	H44	1.087714
C24	H46	1.090816

Total SCF energy

	Value	Units
Total Energy	-1465.91906981	Eh
Nuclear Repulsion	2363.95521650	Eh
Electronic Energy	-3829.87428631	Eh
One Electron Energy	-6701.68284682	Eh
Two Electron Energy	2871.80856051	Eh
Potential Energy	-2926.43934363	Eh
Kinetic Energy	1460.52027383	Eh
Virial Ratio	2.00369649
Dispersion correction	-0.023984443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48821	4.74677	-0.74144
y	-1.68393	1.00829	-0.67564
z	18.88704	-17.58380	1.30324
μ [Debye]			4.18020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91906981	Eh
Final Single Point Energy	-1465.94305425
Nuclear Repulsion	2363.9552165	Eh
Dispersion correction	-0.023984443	Eh

Report data

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