cafenstrole_CONF35_gas

Title:	cafenstrole_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368573
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_CONF35_gas
S	1.207510	1.661363	0.043463
O	1.635903	2.610396	1.048052
O	0.747753	2.142948	-1.242707
O	-3.392448	-1.971544	1.203314
N	-3.891187	-0.451694	-0.408368
N	-1.920098	-0.294069	0.894960
N	-1.197095	0.432996	0.039061
N	-0.116458	0.220690	1.993068
C	2.435034	0.379796	-0.168059
C	2.414420	-0.389725	-1.344791
C	3.381925	0.143873	0.847673
C	4.390443	-1.571175	-0.558689
C	3.408208	-1.348447	-1.508431
C	4.345299	-0.828861	0.611657
C	-0.138102	0.722732	0.741093
C	1.388330	-0.289820	-2.442200
C	3.425272	0.823629	2.190629
C	-5.043417	-1.244795	-0.826593
C	-3.836246	0.910412	-0.936900
C	-3.141710	-0.972609	0.573051
C	5.469453	-2.587459	-0.778880
C	-1.244538	-0.426093	2.060061
C	-6.266821	-1.049281	0.054402
C	-3.254545	0.998176	-2.336083
H	3.404212	-1.943918	-2.413700
H	5.083132	-1.017920	1.382880
H	-5.268616	-0.957524	-1.854772
H	-4.761286	-2.296297	-0.851477
H	-4.863701	1.284386	-0.935387
H	-3.283677	1.556243	-0.260239
H	1.504414	-1.137200	-3.115863
H	0.365732	-0.306609	-2.069055
H	1.501398	0.620863	-3.025378
H	4.146687	0.308783	2.823212
H	3.728104	1.865175	2.117150
H	2.462814	0.797531	2.697149
H	5.241037	-3.243160	-1.617620
H	6.422226	-2.099916	-0.992542
H	5.616341	-3.210189	0.103695
H	-1.618715	-0.987648	2.900349
H	-6.079665	-1.396988	1.068328
H	-6.570597	-0.002544	0.097821
H	-7.107317	-1.616857	-0.345106
H	-2.207268	0.707631	-2.339583
H	-3.798076	0.368685	-3.041636
H	-3.318526	2.024772	-2.696148

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	1.446853
S1	O3	1.448287
S1	C9	1.787168
S1	C15	1.782803
O4	C20	1.207465
N5	C18	1.459985
N5	C20	1.340243
N5	C19	1.462087
N6	N7	1.335635
N6	C20	1.434008
N6	C22	1.353245
N7	C15	1.303174
N8	C15	1.349057
N8	C22	1.302068
C9	C11	1.408536
C9	C10	1.406160
C10	C16	1.505705
C10	C13	1.390518
C11	C17	1.505815
C11	C14	1.389246
C12	C14	1.386643
C12	C21	1.498526
C12	C13	1.384342
C13	H25	1.083565
C14	H26	1.083940
C16	H32	1.088681
C16	H33	1.087301
C16	H31	1.088738
C17	H35	1.087163
C17	H36	1.087920
C17	H34	1.088883
C18	C23	1.520229
C18	H28	1.088978
C18	H27	1.091051
C19	H29	1.093400
C19	C24	1.517825
C19	H30	1.086416
C21	H38	1.091387
C21	H39	1.090095
C21	H37	1.088854
C22	H40	1.077700
C23	H41	1.088105
C23	H43	1.090038
C23	H42	1.090790
C24	H46	1.089789
C24	H44	1.086838
C24	H45	1.090637

Total SCF energy

	Value	Units
Total Energy	-1465.91997638	Eh
Nuclear Repulsion	2362.93116282	Eh
Electronic Energy	-3828.85113919	Eh
One Electron Energy	-6699.60211798	Eh
Two Electron Energy	2870.75097879	Eh
Potential Energy	-2926.44282330	Eh
Kinetic Energy	1460.52284693	Eh
Virial Ratio	2.00369534
Dispersion correction	-0.023952480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27388	8.39348	-0.88040
y	-10.31776	8.99328	-1.32448
z	-11.24753	10.65171	-0.59581
μ [Debye]			4.31682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91997638	Eh
Final Single Point Energy	-1465.94392886
Nuclear Repulsion	2362.93116282	Eh
Dispersion correction	-0.023952480	Eh

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