cafenstrole_CONF94_gas

Title:	cafenstrole_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368555
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_CONF94_gas
S	1.148156	1.395273	-1.118573
O	0.858993	2.517326	-0.250284
O	1.535768	1.630742	-2.491854
O	-4.265372	-1.153794	-0.780094
N	-3.580242	-0.361828	1.232065
N	-2.133801	-0.438322	-0.646881
N	-1.262394	0.500944	-0.268321
N	-0.520296	-0.567058	-2.097197
C	2.296444	0.272806	-0.329036
C	3.078185	-0.589489	-1.121596
C	2.370152	0.243393	1.076185
C	4.093924	-1.467088	0.911681
C	3.967236	-1.434527	-0.467680
C	3.279051	-0.632686	1.658627
C	-0.321026	0.385546	-1.163271
C	3.021664	-0.704553	-2.622046
C	1.532852	1.065662	2.020467
C	-4.931878	-0.504880	1.765605
C	-2.534998	-0.114694	2.221962
C	-3.420144	-0.678905	-0.060373
C	5.085967	-2.376405	1.571312
C	-1.676964	-1.059233	-1.759265
C	-5.257516	-1.922262	2.208245
C	-2.400086	1.347282	2.608031
H	4.576666	-2.100137	-1.067778
H	3.344585	-0.663015	2.740006
H	-5.015507	0.183401	2.608075
H	-5.647453	-0.170198	1.016468
H	-2.793995	-0.710417	3.101467
H	-1.583148	-0.504831	1.870840
H	3.426982	0.175325	-3.115865
H	3.612989	-1.564567	-2.932378
H	2.008686	-0.847324	-2.992341
H	1.679951	0.700028	3.035792
H	1.808415	2.117475	2.000084
H	0.468347	1.014099	1.800067
H	4.829266	-2.565140	2.612837
H	5.149434	-3.337245	1.061213
H	6.084246	-1.935061	1.555817
H	-2.219138	-1.842002	-2.263834
H	-5.245990	-2.609198	1.364071
H	-4.552849	-2.284367	2.958296
H	-6.252456	-1.954448	2.652537
H	-2.067070	1.945375	1.762974
H	-3.342374	1.755647	2.975337
H	-1.667577	1.451906	3.409023

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	1.447945
S1	C9	1.789376
S1	O3	1.446233
S1	C15	1.783267
O4	C20	1.207447
N5	C19	1.460653
N5	C20	1.340360
N5	C18	1.460154
N6	N7	1.335993
N6	C22	1.353377
N6	C20	1.434068
N7	C15	1.304004
N8	C22	1.301659
N8	C15	1.348844
C9	C10	1.408127
C9	C11	1.407460
C10	C16	1.505917
C10	C13	1.390003
C11	C14	1.390270
C11	C17	1.506276
C12	C14	1.384981
C12	C21	1.498706
C12	C13	1.385549
C13	H25	1.083771
C14	H26	1.083787
C16	H32	1.088850
C16	H33	1.087946
C16	H31	1.087348
C17	H36	1.088304
C17	H35	1.087502
C17	H34	1.089133
C18	C23	1.520178
C18	H27	1.091091
C18	H28	1.088699
C19	H30	1.086974
C19	C24	1.518099
C19	H29	1.093387
C21	H39	1.091598
C21	H38	1.089698
C21	H37	1.089170
C22	H40	1.077622
C23	H41	1.088413
C23	H43	1.090109
C23	H42	1.090987
C24	H44	1.087537
C24	H46	1.090460
C24	H45	1.090680

Total SCF energy

	Value	Units
Total Energy	-1465.91899911	Eh
Nuclear Repulsion	2378.01003102	Eh
Electronic Energy	-3843.92903013	Eh
One Electron Energy	-6729.46157153	Eh
Two Electron Energy	2885.53254140	Eh
Potential Energy	-2926.43434833	Eh
Kinetic Energy	1460.51534922	Eh
Virial Ratio	2.00369982
Dispersion correction	-0.024734297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09742	2.87109	-0.22633
y	-11.03832	9.27106	-1.76726
z	23.82596	-21.58774	2.23822
μ [Debye]			7.27152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91899911	Eh
Final Single Point Energy	-1465.9437334
Nuclear Repulsion	2378.01003102	Eh
Dispersion correction	-0.024734297	Eh

Report data

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