cafenstrole_CONF50_gas

Title:	cafenstrole_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368568
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_CONF50_gas
S	1.195148	1.328519	-0.786086
O	0.951743	2.349619	0.211451
O	1.429645	1.713993	-2.161012
O	-3.597135	-2.143293	0.209767
N	-3.768067	-0.139095	1.258860
N	-2.022991	-0.611545	-0.281456
N	-1.168544	0.341961	0.102751
N	-0.412837	-0.690882	-1.740125
C	2.460924	0.201201	-0.220809
C	3.245264	-0.496676	-1.157661
C	2.630715	0.014228	1.163598
C	4.466446	-1.511177	0.690747
C	4.239170	-1.334152	-0.664491
C	3.642165	-0.842203	1.581148
C	-0.233775	0.261899	-0.801870
C	3.089014	-0.445835	-2.654407
C	1.790212	0.640052	2.245700
C	-4.888881	-0.635899	2.052605
C	-3.555896	1.306386	1.309729
C	-3.204655	-1.020433	0.421222
C	5.574855	-2.395895	1.175390
C	-1.541632	-1.232152	-1.384264
C	-6.219840	-0.569989	1.320592
C	-2.742554	1.756146	2.508563
H	4.852183	-1.875546	-1.375441
H	3.782191	-0.992406	2.645236
H	-4.680484	-1.657929	2.364068
H	-4.927402	-0.032757	2.960977
H	-3.094998	1.655906	0.390707
H	-4.548766	1.762900	1.340425
H	3.725534	-1.207562	-3.101588
H	2.066361	-0.639579	-2.970840
H	3.381190	0.517064	-3.066108
H	2.022533	0.162985	3.196394
H	1.982573	1.705288	2.348159
H	0.721462	0.523168	2.074265
H	5.370299	-2.790939	2.169669
H	5.738076	-3.238911	0.505014
H	6.512898	-1.840257	1.232195
H	-2.048408	-2.048402	-1.872106
H	-7.023862	-0.899092	1.978721
H	-6.455385	0.445398	0.999789
H	-6.217994	-1.215923	0.444736
H	-2.685682	2.844104	2.527897
H	-3.192651	1.433623	3.448127
H	-1.727655	1.370053	2.456158

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	1.448092
S1	C9	1.786777
S1	O3	1.447066
S1	C15	1.783185
O4	C20	1.208126
N5	C19	1.461855
N5	C20	1.340085
N5	C18	1.460503
N6	C20	1.434321
N6	C22	1.353900
N6	N7	1.336738
N7	C15	1.303281
N8	C22	1.301456
N8	C15	1.349139
C9	C10	1.407094
C9	C11	1.407256
C10	C16	1.505738
C10	C13	1.390119
C11	C17	1.506335
C11	C14	1.389551
C12	C14	1.385561
C12	C21	1.498725
C12	C13	1.385519
C13	H25	1.083671
C14	H26	1.083721
C16	H33	1.087216
C16	H32	1.087881
C16	H31	1.088741
C17	H36	1.088705
C17	H34	1.088754
C17	H35	1.087303
C18	H27	1.088570
C18	C23	1.520408
C18	H28	1.091056
C19	H30	1.093224
C19	H29	1.085906
C19	C24	1.516909
C21	H37	1.089263
C21	H39	1.091735
C21	H38	1.089367
C22	H40	1.077532
C23	H43	1.088282
C23	H41	1.089905
C23	H42	1.090599
C24	H44	1.089615
C24	H46	1.087122
C24	H45	1.090591

Total SCF energy

	Value	Units
Total Energy	-1465.92017245	Eh
Nuclear Repulsion	2360.64693762	Eh
Electronic Energy	-3826.56711007	Eh
One Electron Energy	-6695.02196497	Eh
Two Electron Energy	2868.45485490	Eh
Potential Energy	-2926.44017450	Eh
Kinetic Energy	1460.52000205	Eh
Virial Ratio	2.00369743
Dispersion correction	-0.023871662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98127	6.28051	-0.70077
y	-4.25401	3.35290	-0.90112
z	16.47816	-15.13576	1.34239
μ [Debye]			4.47898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.92017245	Eh
Final Single Point Energy	-1465.94404411
Nuclear Repulsion	2360.64693762	Eh
Dispersion correction	-0.023871662	Eh

Report data

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