cafenstrole_CONF60_gas

Title:	cafenstrole_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368565
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_CONF60_gas
S	1.273284	1.789376	0.296544
O	1.902075	2.508529	1.382115
O	0.820886	2.504551	-0.879433
O	-3.641650	-1.373246	1.709953
N	-3.599949	-0.814107	-0.482731
N	-1.975254	-0.008707	1.070045
N	-1.067251	0.439827	0.198597
N	-0.436794	0.918187	2.297116
C	2.290493	0.398865	-0.175999
C	2.358943	-0.008780	-1.519335
C	3.023466	-0.258521	0.830370
C	3.979616	-1.709072	-0.871842
C	3.216832	-1.059579	-1.827457
C	3.854131	-1.303050	0.447580
C	-0.175582	0.988897	0.976684
C	1.581096	0.575951	-2.668917
C	2.982679	0.071512	2.299298
C	-4.716309	-1.722475	-0.737757
C	-3.237853	0.062598	-1.593656
C	-3.147313	-0.784660	0.777782
C	4.924855	-2.808449	-1.250486
C	-1.572662	0.282361	2.330131
C	-6.073021	-1.106583	-0.436483
C	-2.305244	-0.599235	-2.591287
H	3.284128	-1.379748	-2.860424
H	4.423289	-1.815205	1.214623
H	-4.657087	-2.010962	-1.788454
H	-4.577830	-2.631967	-0.155783
H	-4.173187	0.342537	-2.084604
H	-2.801443	0.985377	-1.225053
H	1.738329	-0.039891	-3.552449
H	0.512327	0.613135	-2.475034
H	1.897242	1.588567	-2.906671
H	3.457380	-0.733193	2.858312
H	3.519154	0.992843	2.516269
H	1.975899	0.193045	2.693340
H	4.672389	-3.242650	-2.216651
H	5.946474	-2.430269	-1.319024
H	4.925295	-3.609274	-0.511528
H	-2.135003	0.012812	3.208658
H	-6.169381	-0.867935	0.621036
H	-6.240869	-0.196063	-1.013276
H	-6.866235	-1.808382	-0.694741
H	-2.742131	-1.503219	-3.017652
H	-2.096090	0.084392	-3.413957
H	-1.360492	-0.862796	-2.121262

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	O2	1.446037
S1	O3	1.448814
S1	C9	1.786486
S1	C15	1.789573
O4	C20	1.208199
N5	C20	1.339642
N5	C18	1.461653
N5	C19	1.460780
N6	N7	1.336067
N6	C22	1.354481
N6	C20	1.435703
N7	C15	1.304596
N8	C22	1.302137
N8	C15	1.347877
C9	C10	1.405493
C9	C11	1.407901
C10	C16	1.506152
C10	C13	1.391076
C11	C14	1.388371
C11	C17	1.506099
C12	C14	1.386173
C12	C13	1.384515
C12	C21	1.498492
C13	H25	1.083539
C14	H26	1.083789
C16	H32	1.086849
C16	H31	1.088399
C16	H33	1.087137
C17	H35	1.087995
C17	H36	1.087955
C17	H34	1.088755
C18	H27	1.091190
C18	H28	1.088598
C18	C23	1.520117
C19	C24	1.517580
C19	H30	1.085285
C19	H29	1.092815
C21	H37	1.088919
C21	H38	1.091523
C21	H39	1.089670
C22	H40	1.077355
C23	H41	1.088386
C23	H43	1.090141
C23	H42	1.090830
C24	H45	1.089898
C24	H46	1.087632
C24	H44	1.090800

Total SCF energy

	Value	Units
Total Energy	-1465.91794416	Eh
Nuclear Repulsion	2374.39483532	Eh
Electronic Energy	-3840.31277947	Eh
One Electron Energy	-6722.35447324	Eh
Two Electron Energy	2882.04169377	Eh
Potential Energy	-2926.43924603	Eh
Kinetic Energy	1460.52130188	Eh
Virial Ratio	2.00369501
Dispersion correction	-0.024257438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.29166	6.48974	-0.80192
y	-16.99080	15.07483	-1.91597
z	-16.92766	15.61976	-1.30791
μ [Debye]			6.23888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91794416	Eh
Final Single Point Energy	-1465.9422016
Nuclear Repulsion	2374.39483532	Eh
Dispersion correction	-0.024257438	Eh

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