cafenstrole_CONF63_gas

Title:	cafenstrole_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368564
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_CONF63_gas
S	1.289995	1.882478	0.349710
O	1.957021	2.550093	1.445381
O	0.851632	2.646612	-0.800622
O	-3.636674	-1.277549	1.729143
N	-3.448060	-0.925832	-0.497621
N	-1.955213	0.065563	1.081891
N	-1.002886	0.466589	0.235692
N	-0.524716	1.142018	2.319815
C	2.236283	0.457448	-0.170527
C	2.292473	0.090878	-1.526225
C	2.902605	-0.287205	0.820449
C	3.751713	-1.763768	-0.915603
C	3.062542	-1.019238	-1.858151
C	3.646856	-1.387178	0.414221
C	-0.178702	1.106499	1.018553
C	1.589937	0.780871	-2.665645
C	2.873979	0.005441	2.297601
C	-4.538913	-1.869135	-0.737491
C	-2.995480	-0.181770	-1.670581
C	-3.086862	-0.766008	0.782454
C	4.599729	-2.930608	-1.322981
C	-1.644688	0.476335	2.334810
C	-5.914866	-1.242589	-0.581947
C	-1.959902	-0.937669	-2.483350
H	3.118182	-1.310925	-2.900371
H	4.161282	-1.968267	1.170695
H	-4.410382	-2.251363	-1.751337
H	-4.433022	-2.720016	-0.066963
H	-3.884561	0.004745	-2.277669
H	-2.615484	0.793565	-1.383624
H	1.734923	0.200052	-3.575037
H	0.520153	0.877574	-2.498686
H	1.977706	1.781118	-2.843193
H	1.873959	0.174480	2.692465
H	3.297209	-0.839851	2.837397
H	3.460808	0.888213	2.541578
H	5.638488	-2.622820	-1.457188
H	4.589891	-3.717396	-0.569433
H	4.264388	-3.362542	-2.264905
H	-2.257244	0.263592	3.194996
H	-6.081354	-0.912041	0.441338
H	-6.046590	-0.388407	-1.247199
H	-6.686672	-1.972047	-0.827912
H	-2.331572	-1.912404	-2.802217
H	-1.706122	-0.373488	-3.381150
H	-1.048230	-1.087399	-1.908830

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	C9	1.787965
S1	O2	1.446073
S1	O3	1.448905
S1	C15	1.790688
O4	C20	1.208382
N5	C20	1.339627
N5	C18	1.461957
N5	C19	1.460922
N6	C20	1.435898
N6	N7	1.335590
N6	C22	1.354609
N7	C15	1.304467
N8	C22	1.302957
N8	C15	1.346948
C9	C10	1.405506
C9	C11	1.407312
C10	C16	1.505963
C10	C13	1.391236
C11	C17	1.506134
C11	C14	1.388838
C12	C14	1.386091
C12	C13	1.384803
C12	C21	1.498867
C13	H25	1.083697
C14	H26	1.083767
C16	H32	1.087044
C16	H31	1.088745
C16	H33	1.087374
C17	H36	1.087741
C17	H34	1.088362
C17	H35	1.088587
C18	H28	1.088494
C18	C23	1.519869
C18	H27	1.091101
C19	H30	1.085366
C19	H29	1.092616
C19	C24	1.518025
C21	H39	1.089147
C21	H37	1.091680
C21	H38	1.089480
C22	H40	1.077221
C23	H41	1.088160
C23	H43	1.090088
C23	H42	1.090660
C24	H44	1.090836
C24	H46	1.087951
C24	H45	1.090298

Total SCF energy

	Value	Units
Total Energy	-1465.91753752	Eh
Nuclear Repulsion	2386.21206664	Eh
Electronic Energy	-3852.12960416	Eh
One Electron Energy	-6745.90183996	Eh
Two Electron Energy	2893.77223580	Eh
Potential Energy	-2926.43168596	Eh
Kinetic Energy	1460.51414844	Eh
Virial Ratio	2.00369965
Dispersion correction	-0.024711763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75322	5.98912	-0.76410
y	-19.13626	17.03103	-2.10523
z	-17.60304	16.19407	-1.40896
μ [Debye]			6.72544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91753752	Eh
Final Single Point Energy	-1465.94224929
Nuclear Repulsion	2386.21206664	Eh
Dispersion correction	-0.024711763	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License