cafenstrole_CONF130_gas

Title:	cafenstrole_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368588
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_CONF130_gas
S	1.126594	1.246167	-1.025188
O	0.771290	2.370306	-0.184434
O	1.490991	1.472132	-2.407231
O	-3.724243	-2.113002	-0.001928
N	-4.006429	0.030736	0.684484
N	-2.128808	-0.639885	-0.600726
N	-1.302876	0.350579	-0.251896
N	-0.391461	-0.892231	-1.882407
C	2.351578	0.230592	-0.211767
C	3.226160	-0.556948	-0.981234
C	2.416407	0.239750	1.195081
C	4.332502	-1.255104	1.074007
C	4.206751	-1.275515	-0.304507
C	3.420438	-0.504577	1.800038
C	-0.288717	0.163372	-1.048595
C	3.187173	-0.716935	-2.477847
C	1.473011	0.970848	2.114243
C	-5.122341	-0.379560	1.537086
C	-3.811478	1.467456	0.498661
C	-3.362960	-0.962083	0.055143
C	5.391790	-2.056610	1.768718
C	-1.554453	-1.387799	-1.571409
C	-4.679423	-1.042996	2.830762
C	-3.161706	2.150419	1.686994
H	4.894072	-1.877572	-0.887035
H	3.485429	-0.497643	2.881992
H	-5.692328	0.521722	1.761856
H	-5.785643	-1.042526	0.979618
H	-3.232779	1.654278	-0.400598
H	-4.801225	1.893732	0.315170
H	3.849131	-1.533310	-2.762355
H	2.191424	-0.953298	-2.845894
H	3.522054	0.179690	-2.994444
H	1.627649	2.046660	2.088230
H	0.425825	0.791898	1.875927
H	1.638898	0.631453	3.135413
H	6.222118	-2.289272	1.103748
H	5.791546	-1.526796	2.632948
H	4.985783	-3.003934	2.128759
H	-2.023920	-2.255639	-2.004829
H	-4.029591	-0.387506	3.410194
H	-5.550939	-1.278990	3.441793
H	-4.149490	-1.974438	2.641076
H	-2.152673	1.775553	1.843285
H	-3.095334	3.222985	1.505337
H	-3.738160	2.006484	2.601961

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	1.447027
S1	O2	1.448032
S1	C9	1.787074
S1	C15	1.782161
O4	C20	1.207641
N5	C18	1.463056
N5	C19	1.461746
N5	C20	1.340079
N6	C20	1.434262
N6	C22	1.353324
N6	N7	1.335988
N7	C15	1.303186
N8	C22	1.301867
N8	C15	1.349110
C9	C11	1.408371
C9	C10	1.406127
C10	C13	1.391351
C10	C16	1.505645
C11	C14	1.388551
C11	C17	1.506439
C12	C14	1.386460
C12	C13	1.384388
C12	C21	1.499042
C13	H25	1.083615
C14	H26	1.083926
C16	H32	1.087585
C16	H31	1.088853
C16	H33	1.087637
C17	H35	1.088768
C17	H36	1.088805
C17	H34	1.087180
C18	H27	1.089824
C18	C23	1.519843
C18	H28	1.090992
C19	H29	1.085570
C19	H30	1.093151
C19	C24	1.516831
C21	H38	1.089679
C21	H37	1.088927
C21	H39	1.091739
C22	H40	1.077682
C23	H41	1.089812
C23	H43	1.088299
C23	H42	1.090226
C24	H45	1.089863
C24	H44	1.087704
C24	H46	1.090954

Total SCF energy

	Value	Units
Total Energy	-1465.91890856	Eh
Nuclear Repulsion	2367.45379081	Eh
Electronic Energy	-3833.37269937	Eh
One Electron Energy	-6708.65451929	Eh
Two Electron Energy	2875.28181993	Eh
Potential Energy	-2926.44171185	Eh
Kinetic Energy	1460.52280330	Eh
Virial Ratio	2.00369464
Dispersion correction	-0.024090904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.00127	4.24327	-0.75800
y	-2.99575	2.26681	-0.72894
z	20.14609	-18.73912	1.40697
μ [Debye]			4.46481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91890856	Eh
Final Single Point Energy	-1465.94299946
Nuclear Repulsion	2367.45379081	Eh
Dispersion correction	-0.024090904	Eh

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