cafenstrole_CONF9_gas

Title:	cafenstrole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368556
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_CONF9_gas
S	1.196731	1.764951	-0.882347
O	0.698545	2.672105	0.130956
O	1.694713	2.294929	-2.132976
O	-3.958440	-1.094141	-1.925292
N	-3.873498	-0.224916	0.169634
N	-1.974436	-0.272063	-1.250104
N	-1.277392	0.697297	-0.650349
N	-0.050794	-0.267063	-2.262443
C	2.372103	0.616997	-0.177068
C	2.247982	0.272220	1.182572
C	3.369664	0.048795	-0.988794
C	4.206607	-1.153134	0.958871
C	3.180085	-0.608487	1.715133
C	4.271177	-0.820800	-0.383430
C	-0.141706	0.660497	-1.286665
C	1.171016	0.760204	2.115625
C	3.540465	0.266673	-2.468443
C	-5.316783	-0.389720	0.315693
C	-3.146876	0.066146	1.403562
C	-3.358038	-0.567373	-1.019804
C	5.217306	-2.069304	1.579018
C	-1.223564	-0.830399	-2.228630
C	-5.726794	-1.802570	0.697528
C	-3.144070	1.537268	1.777572
H	3.093689	-0.879993	2.760926
H	5.047885	-1.261450	-0.997010
H	-5.640253	0.318246	1.080341
H	-5.804458	-0.092140	-0.611078
H	-3.631255	-0.517966	2.190540
H	-2.129737	-0.311061	1.339630
H	1.291283	1.812079	2.363715
H	0.168537	0.646221	1.704898
H	1.215237	0.188078	3.041118
H	2.622368	0.079438	-3.020920
H	3.862385	1.278381	-2.701966
H	4.298483	-0.419951	-2.841390
H	4.762539	-2.727475	2.318986
H	5.708247	-2.691804	0.832270
H	5.994455	-1.496532	2.088678
H	-1.578246	-1.623273	-2.866199
H	-5.249015	-2.125980	1.623301
H	-6.804713	-1.848749	0.853054
H	-5.470573	-2.510306	-0.088512
H	-2.583476	2.123108	1.053873
H	-4.156401	1.937561	1.845959
H	-2.676065	1.667791	2.753483

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	1.448413
S1	C9	1.787936
S1	O3	1.446698
S1	C15	1.781770
O4	C20	1.207425
N5	C19	1.461258
N5	C18	1.459988
N5	C20	1.340798
N6	N7	1.336127
N6	C20	1.433388
N6	C22	1.353906
N7	C15	1.302319
N8	C15	1.349361
N8	C22	1.301492
C9	C10	1.408154
C9	C11	1.406016
C10	C16	1.506178
C10	C13	1.388554
C11	C14	1.391182
C11	C17	1.505326
C12	C13	1.386478
C12	C21	1.498487
C12	C14	1.384336
C13	H25	1.083911
C14	H26	1.083480
C16	H32	1.089336
C16	H31	1.087407
C16	H33	1.088954
C17	H34	1.087745
C17	H35	1.087069
C17	H36	1.088638
C18	C23	1.519886
C18	H28	1.088708
C18	H27	1.091117
C19	C24	1.517923
C19	H30	1.086713
C19	H29	1.093227
C21	H37	1.089750
C21	H39	1.091688
C21	H38	1.089111
C22	H40	1.077471
C23	H41	1.090836
C23	H42	1.090060
C23	H43	1.088301
C24	H44	1.086837
C24	H46	1.090168
C24	H45	1.090745

Total SCF energy

	Value	Units
Total Energy	-1465.91927536	Eh
Nuclear Repulsion	2368.90896460	Eh
Electronic Energy	-3834.82823996	Eh
One Electron Energy	-6711.36377793	Eh
Two Electron Energy	2876.53553797	Eh
Potential Energy	-2926.44583742	Eh
Kinetic Energy	1460.52656206	Eh
Virial Ratio	2.00369231
Dispersion correction	-0.024398698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01118	6.53924	-0.47193
y	-11.51988	9.69225	-1.82763
z	19.29736	-17.53528	1.76208
μ [Debye]			6.56349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91927536	Eh
Final Single Point Energy	-1465.94367406
Nuclear Repulsion	2368.9089646	Eh
Dispersion correction	-0.024398698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License