cafenstrole_CONF137_gas

Title:	cafenstrole_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368586
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_CONF137_gas
S	1.183236	1.238918	1.238708
O	1.695053	1.275864	2.589914
O	0.739261	2.463352	0.606743
O	-4.032068	-1.699362	0.907314
N	-3.643719	-0.466995	-0.955513
N	-1.989893	-0.768591	0.723487
N	-1.243458	0.310799	0.471040
N	-0.225519	-1.015135	1.967726
C	2.308324	0.349668	0.169327
C	3.202410	-0.584781	0.727412
C	2.242588	0.560992	-1.220260
C	4.043519	-1.050226	-1.510840
C	4.055481	-1.255873	-0.140668
C	3.123875	-0.151098	-2.025272
C	-0.203568	0.116203	1.233211
C	3.304198	-0.948401	2.185190
C	1.283626	1.482712	-1.927465
C	-5.054960	-0.571595	-1.328913
C	-2.737561	0.088828	-1.956291
C	-3.312882	-1.011692	0.223668
C	5.003004	-1.773951	-2.405606
C	-1.368922	-1.544665	1.641305
C	-5.959781	0.367979	-0.549023
C	-2.802828	1.601709	-2.058389
H	4.749305	-1.975581	0.277752
H	3.082469	0.004912	-3.096890
H	-5.114465	-0.342227	-2.392711
H	-5.388766	-1.603145	-1.209154
H	-1.719424	-0.231979	-1.757353
H	-3.012921	-0.364583	-2.911978
H	2.343317	-1.225545	2.613654
H	3.972803	-1.801144	2.291614
H	3.703636	-0.133288	2.783367
H	1.352081	1.310865	-3.000526
H	0.247479	1.328747	-1.631548
H	1.510928	2.529444	-1.740011
H	5.964020	-1.257281	-2.438374
H	5.192806	-2.787518	-2.053626
H	4.631800	-1.836785	-3.427650
H	-1.788945	-2.461051	2.022222
H	-6.983422	0.280091	-0.913569
H	-5.966436	0.127677	0.512149
H	-5.649756	1.406034	-0.665622
H	-3.809084	1.946234	-2.299668
H	-2.485932	2.067095	-1.127563
H	-2.140762	1.948522	-2.852304

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	1.788900
S1	O2	1.445365
S1	O3	1.447664
S1	C15	1.784305
O4	C20	1.207266
N5	C20	1.340379
N5	C18	1.463547
N5	C19	1.460006
N6	C20	1.434997
N6	C22	1.352881
N6	N7	1.336405
N7	C15	1.303895
N8	C22	1.301662
N8	C15	1.349044
C9	C11	1.407100
C9	C10	1.408561
C10	C13	1.389841
C10	C16	1.505887
C11	C14	1.389886
C11	C17	1.506425
C12	C14	1.385214
C12	C13	1.385570
C12	C21	1.498331
C13	H25	1.083719
C14	H26	1.083706
C16	H32	1.088820
C16	H31	1.087972
C16	H33	1.087095
C17	H35	1.088519
C17	H36	1.087407
C17	H34	1.088888
C18	H27	1.089870
C18	H28	1.090809
C18	C23	1.519779
C19	H29	1.085862
C19	C24	1.517726
C19	H30	1.093043
C21	H37	1.091592
C21	H38	1.089602
C21	H39	1.089181
C22	H40	1.077627
C23	H41	1.090165
C23	H43	1.089619
C23	H42	1.088060
C24	H44	1.090626
C24	H45	1.087862
C24	H46	1.090372

Total SCF energy

	Value	Units
Total Energy	-1465.91770799	Eh
Nuclear Repulsion	2381.21186096	Eh
Electronic Energy	-3847.12956895	Eh
One Electron Energy	-6735.90692595	Eh
Two Electron Energy	2888.77735700	Eh
Potential Energy	-2926.44169846	Eh
Kinetic Energy	1460.52399047	Eh
Virial Ratio	2.00369300
Dispersion correction	-0.024944274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.43013	6.04429	-0.38584
y	-2.31586	1.06409	-1.25177
z	-21.89235	19.47192	-2.42042
μ [Debye]			6.99537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91770799	Eh
Final Single Point Energy	-1465.94265226
Nuclear Repulsion	2381.21186096	Eh
Dispersion correction	-0.024944274	Eh

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