cafenstrole_CONF142_gas

Title:	cafenstrole_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368583
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_CONF142_gas
S	1.033701	1.218516	-1.226634
O	0.668121	2.406056	-0.482807
O	1.345536	1.325018	-2.635205
O	-4.119121	-1.738675	-0.465552
N	-3.626202	-0.422187	1.314925
N	-2.070458	-0.803123	-0.435081
N	-1.317718	0.287173	-0.262087
N	-0.383437	-1.079685	-1.776177
C	2.314137	0.315145	-0.365146
C	3.153898	-0.554068	-1.083255
C	2.441367	0.473354	1.029181
C	4.342523	-1.045253	0.985910
C	4.159544	-1.206750	-0.375992
C	3.465608	-0.213579	1.666502
C	-0.325657	0.074726	-1.079770
C	3.052219	-0.869818	-2.551879
C	1.549398	1.314928	1.904881
C	-5.016964	-0.488138	1.764676
C	-2.659095	0.150326	2.247998
C	-3.362754	-1.024172	0.146791
C	5.430913	-1.770368	1.718179
C	-1.500219	-1.605697	-1.363284
C	-5.949507	0.419281	0.980083
C	-2.689702	1.666541	2.303313
H	4.818610	-1.872862	-0.919936
H	3.578045	-0.093541	2.738007
H	-5.367740	-1.520247	1.721634
H	-5.019563	-0.197663	2.815056
H	-2.892504	-0.266142	3.231317
H	-1.658734	-0.197566	2.008213
H	3.717426	-1.700731	-2.781291
H	2.045867	-1.160566	-2.844764
H	3.343537	-0.027190	-3.174181
H	1.760473	1.087801	2.948686
H	1.714676	2.378833	1.752728
H	0.489690	1.133667	1.734035
H	6.000702	-1.092743	2.354093
H	5.016896	-2.546998	2.363465
H	6.127630	-2.250024	1.032742
H	-1.935152	-2.536813	-1.687629
H	-5.617437	1.456379	1.018300
H	-6.018148	0.117665	-0.063035
H	-6.952727	0.371419	1.403924
H	-1.983405	2.022665	3.053826
H	-2.407070	2.095990	1.344938
H	-3.676238	2.040028	2.580551

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	1.446602
S1	O2	1.448164
S1	C9	1.788227
S1	C15	1.782604
O4	C20	1.207298
N5	C20	1.340272
N5	C18	1.463162
N5	C19	1.460716
N6	C20	1.434387
N6	C22	1.353092
N6	N7	1.336147
N7	C15	1.303044
N8	C22	1.301680
N8	C15	1.349439
C9	C11	1.409030
C9	C10	1.405849
C10	C13	1.391955
C10	C16	1.505621
C11	C14	1.388209
C11	C17	1.506886
C12	C14	1.387035
C12	C13	1.383597
C12	C21	1.498867
C13	H25	1.083489
C14	H26	1.084055
C16	H32	1.087686
C16	H31	1.088828
C16	H33	1.087266
C17	H36	1.088589
C17	H34	1.088884
C17	H35	1.087364
C18	H28	1.089808
C18	H27	1.090938
C18	C23	1.519418
C19	H30	1.085932
C19	C24	1.517532
C19	H29	1.093088
C21	H37	1.090056
C21	H39	1.088719
C21	H38	1.091310
C22	H40	1.077656
C23	H41	1.089634
C23	H42	1.088016
C23	H43	1.090130
C24	H45	1.087561
C24	H44	1.090390
C24	H46	1.090691

Total SCF energy

	Value	Units
Total Energy	-1465.91799990	Eh
Nuclear Repulsion	2375.31537935	Eh
Electronic Energy	-3841.23337925	Eh
One Electron Energy	-6724.16919003	Eh
Two Electron Energy	2882.93581078	Eh
Potential Energy	-2926.44252102	Eh
Kinetic Energy	1460.52452112	Eh
Virial Ratio	2.00369284
Dispersion correction	-0.024740419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23164	4.09499	-0.13666
y	-1.86670	0.63477	-1.23193
z	20.90372	-18.56798	2.33574
μ [Debye]			6.72112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9179999	Eh
Final Single Point Energy	-1465.94274032
Nuclear Repulsion	2375.31537935	Eh
Dispersion correction	-0.024740419	Eh

Report data

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