cafenstrole_CONF69_gas

Title:	cafenstrole_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368560
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_CONF69_gas
S	1.143567	1.405801	-0.737067
O	0.661959	2.387106	0.213346
O	1.540203	1.835456	-2.060580
O	-3.829217	-1.969627	-1.028802
N	-4.011502	-0.291875	0.479139
N	-1.993051	-0.714134	-0.729313
N	-1.312779	0.366692	-0.336131
N	-0.052847	-0.891599	-1.697408
C	2.418770	0.387886	-0.008703
C	2.432756	0.217408	1.386119
C	3.368332	-0.242940	-0.835975
C	4.438455	-1.140244	1.160646
C	3.459053	-0.543181	1.935611
C	4.363904	-0.986308	-0.215293
C	-0.167863	0.215339	-0.935510
C	1.414880	0.770208	2.349235
C	3.388438	-0.214154	-2.341139
C	-5.427039	-0.611611	0.654303
C	-3.487375	0.723200	1.393680
C	-3.356904	-1.035583	-0.423273
C	5.529593	-1.962557	1.776756
C	-1.215916	-1.457852	-1.555124
C	-5.660903	-1.730543	1.655736
C	-3.639178	2.138259	0.866007
H	3.483987	-0.673345	3.011036
H	5.105268	-1.472065	-0.839345
H	-5.919056	0.303802	0.986463
H	-5.861811	-0.869230	-0.309305
H	-4.049636	0.608543	2.323014
H	-2.450528	0.520593	1.640357
H	0.389071	0.564560	2.047848
H	1.566475	0.315045	3.326476
H	1.501884	1.847997	2.462647
H	2.429421	-0.496282	-2.769754
H	3.648816	0.765885	-2.732640
H	4.131604	-0.925552	-2.697802
H	5.542213	-1.869304	2.861361
H	5.403015	-3.019611	1.537183
H	6.509423	-1.663373	1.404193
H	-1.546688	-2.376797	-2.009144
H	-5.225153	-2.664586	1.306622
H	-5.233244	-1.493327	2.630642
H	-6.729846	-1.890802	1.795964
H	-3.020496	2.296409	-0.013862
H	-4.675607	2.361587	0.609815
H	-3.323203	2.853526	1.625000

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	1.448513
S1	C9	1.786843
S1	O3	1.446931
S1	C15	1.782254
O4	C20	1.209208
N5	C18	1.461731
N5	C19	1.463377
N5	C20	1.340130
N6	C20	1.434254
N6	C22	1.356104
N6	N7	1.336244
N7	C15	1.301152
N8	C22	1.301390
N8	C15	1.348714
C9	C11	1.408541
C9	C10	1.405271
C10	C16	1.506404
C10	C13	1.390584
C11	C17	1.505573
C11	C14	1.388887
C12	C14	1.386529
C12	C13	1.384299
C12	C21	1.498790
C13	H25	1.083560
C14	H26	1.083984
C16	H31	1.088765
C16	H32	1.088648
C16	H33	1.087226
C17	H35	1.086990
C17	H34	1.087668
C17	H36	1.088849
C18	H27	1.091051
C18	C23	1.519727
C18	H28	1.088088
C19	C24	1.517852
C19	H30	1.084874
C19	H29	1.092220
C21	H39	1.090129
C21	H38	1.091229
C21	H37	1.088680
C22	H40	1.077035
C23	H42	1.090690
C23	H41	1.088207
C23	H43	1.089948
C24	H46	1.089733
C24	H44	1.087174
C24	H45	1.090731

Total SCF energy

	Value	Units
Total Energy	-1465.91900278	Eh
Nuclear Repulsion	2358.40183954	Eh
Electronic Energy	-3824.32084232	Eh
One Electron Energy	-6690.51579308	Eh
Two Electron Energy	2866.19495076	Eh
Potential Energy	-2926.45007421	Eh
Kinetic Energy	1460.53107143	Eh
Virial Ratio	2.00368902
Dispersion correction	-0.023750554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.51786	7.00025	-0.51761
y	-5.78827	4.59144	-1.19683
z	17.08859	-15.44323	1.64536
μ [Debye]			5.33628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91900278	Eh
Final Single Point Energy	-1465.94275334
Nuclear Repulsion	2358.40183954	Eh
Dispersion correction	-0.023750554	Eh

Report data

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