cafenstrole_CONF43_gas

Title:	cafenstrole_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368571
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_CONF43_gas
S	1.162165	1.264344	-0.968972
O	0.869548	2.379520	-0.092566
O	1.413256	1.508158	-2.372874
O	-3.647128	-2.120362	0.254515
N	-3.820641	-0.033916	1.126076
N	-2.037780	-0.657109	-0.319351
N	-1.195588	0.335747	-0.019234
N	-0.399221	-0.873997	-1.732211
C	2.452503	0.243234	-0.272026
C	3.270649	-0.524760	-1.121054
C	2.613376	0.212941	1.125943
C	4.515695	-1.275313	0.834432
C	4.293690	-1.259928	-0.532723
C	3.654626	-0.548895	1.641364
C	-0.243020	0.170484	-0.893160
C	3.124130	-0.652662	-2.614177
C	1.730745	0.913978	2.124902
C	-4.983680	-0.446241	1.907604
C	-3.569565	1.406518	1.097575
C	-3.243214	-0.989074	0.383925
C	5.657067	-2.049576	1.420737
C	-1.532865	-1.383097	-1.345109
C	-6.282144	-0.393684	1.118438
C	-2.774888	1.900001	2.292379
H	4.934180	-1.851657	-1.176124
H	3.788436	-0.577566	2.716409
H	-4.817676	-1.449963	2.294237
H	-5.038744	0.218427	2.771011
H	-3.075088	1.691136	0.174037
H	-4.550182	1.888803	1.076812
H	3.402480	0.260669	-3.134242
H	3.777431	-1.449635	-2.965388
H	2.107934	-0.901275	-2.911556
H	1.978742	0.564637	3.125405
H	1.861108	1.992538	2.102620
H	0.672309	0.716250	1.962722
H	6.558806	-1.435408	1.458415
H	5.443414	-2.375300	2.438005
H	5.891303	-2.932627	0.827337
H	-2.027284	-2.246610	-1.758434
H	-7.122161	-0.651652	1.763213
H	-6.471883	0.602971	0.717841
H	-6.265711	-1.099890	0.290417
H	-2.697625	2.986382	2.261281
H	-3.252442	1.630163	3.235106
H	-1.766705	1.493247	2.282111

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	1.448216
S1	C9	1.787001
S1	O3	1.446870
S1	C15	1.782364
O4	C20	1.208183
N5	C19	1.462430
N5	C18	1.460636
N5	C20	1.340350
N6	C22	1.354318
N6	C20	1.434527
N6	N7	1.336084
N7	C15	1.303244
N8	C22	1.301607
N8	C15	1.348831
C9	C10	1.407134
C9	C11	1.407521
C10	C16	1.505737
C10	C13	1.390402
C11	C14	1.389336
C11	C17	1.506124
C12	C14	1.385735
C12	C21	1.498655
C12	C13	1.385148
C13	H25	1.083668
C14	H26	1.083720
C16	H32	1.088723
C16	H33	1.087611
C16	H31	1.087253
C17	H36	1.088892
C17	H34	1.088369
C17	H35	1.086638
C18	H27	1.088347
C18	C23	1.520380
C18	H28	1.091003
C19	C24	1.517430
C19	H29	1.085559
C19	H30	1.092996
C21	H39	1.089389
C21	H38	1.089302
C21	H37	1.091675
C22	H40	1.077470
C23	H43	1.088401
C23	H41	1.089913
C23	H42	1.090780
C24	H44	1.089569
C24	H46	1.087192
C24	H45	1.090690

Total SCF energy

	Value	Units
Total Energy	-1465.92006786	Eh
Nuclear Repulsion	2359.17263411	Eh
Electronic Energy	-3825.09270197	Eh
One Electron Energy	-6692.07122179	Eh
Two Electron Energy	2866.97851982	Eh
Potential Energy	-2926.44174898	Eh
Kinetic Energy	1460.52168112	Eh
Virial Ratio	2.00369620
Dispersion correction	-0.023857974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.85956	6.20480	-0.65476
y	-2.31882	1.57747	-0.74135
z	16.79001	-15.34329	1.44673
μ [Debye]			4.45456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.92006786	Eh
Final Single Point Energy	-1465.94392583
Nuclear Repulsion	2359.17263411	Eh
Dispersion correction	-0.023857974	Eh

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