cafenstrole_CONF135_gas

Title:	cafenstrole_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368587
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_CONF135_gas
S	1.035987	1.212807	-1.303239
O	0.664448	2.422118	-0.598679
O	1.373933	1.280315	-2.707969
O	-4.112318	-1.742499	-0.473461
N	-3.599441	-0.419087	1.296065
N	-2.066587	-0.799012	-0.475514
N	-1.314263	0.294698	-0.320414
N	-0.392187	-1.084474	-1.830924
C	2.296823	0.324657	-0.393661
C	3.140539	-0.575133	-1.072822
C	2.400551	0.520648	0.995173
C	4.287962	-1.016109	1.030529
C	4.124033	-1.218155	-0.330932
C	3.408455	-0.159340	1.670604
C	-0.330050	0.076568	-1.146380
C	3.057171	-0.930817	-2.533536
C	1.502046	1.392174	1.834052
C	-4.981743	-0.494125	1.769612
C	-2.622013	0.168199	2.209043
C	-3.350391	-1.022504	0.125236
C	5.386973	-1.705333	1.781077
C	-1.504020	-1.608526	-1.402289
C	-5.932548	0.414685	1.008437
C	-2.665396	1.684361	2.253426
H	4.781317	-1.911479	-0.842776
H	3.501365	-0.012605	2.740354
H	-5.328621	-1.527372	1.724884
H	-4.967059	-0.211629	2.822234
H	-2.835642	-0.242938	3.199057
H	-1.622844	-0.173305	1.955347
H	2.053643	-1.226324	-2.832017
H	3.359254	-0.106369	-3.174741
H	3.722584	-1.769648	-2.731374
H	0.443910	1.224550	1.643270
H	1.686890	1.183023	2.886599
H	1.687970	2.450132	1.664751
H	5.491315	-2.745447	1.472470
H	6.345366	-1.216156	1.597710
H	5.212856	-1.689951	2.856018
H	-1.939945	-2.543734	-1.713144
H	-6.928791	0.354336	1.446955
H	-5.608455	1.454083	1.052492
H	-6.014546	0.123365	-0.036761
H	-2.407097	2.108496	1.285762
H	-3.649656	2.050677	2.547813
H	-1.947461	2.053651	2.986208

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	1.446386
S1	O2	1.448060
S1	C9	1.790489
S1	C15	1.783732
O4	C20	1.207213
N5	C20	1.340514
N5	C18	1.463091
N5	C19	1.460753
N6	C20	1.434922
N6	C22	1.353036
N6	N7	1.336506
N7	C15	1.303256
N8	C22	1.301742
N8	C15	1.349252
C9	C11	1.406425
C9	C10	1.408097
C10	C13	1.389654
C10	C16	1.505705
C11	C14	1.390849
C11	C17	1.506847
C12	C14	1.384659
C12	C13	1.386099
C12	C21	1.498725
C13	H25	1.083838
C14	H26	1.083757
C16	H31	1.087880
C16	H33	1.088830
C16	H32	1.087250
C17	H34	1.088185
C17	H36	1.087431
C17	H35	1.088929
C18	H28	1.089969
C18	H27	1.090837
C18	C23	1.519656
C19	H30	1.085967
C19	C24	1.517432
C19	H29	1.093068
C21	H38	1.091529
C21	H37	1.089937
C21	H39	1.089060
C22	H40	1.077625
C23	H42	1.089645
C23	H43	1.088131
C23	H41	1.090156
C24	H44	1.087650
C24	H46	1.090310
C24	H45	1.090697

Total SCF energy

	Value	Units
Total Energy	-1465.91789033	Eh
Nuclear Repulsion	2377.18862003	Eh
Electronic Energy	-3843.10651036	Eh
One Electron Energy	-6727.89324432	Eh
Two Electron Energy	2884.78673396	Eh
Potential Energy	-2926.43458099	Eh
Kinetic Energy	1460.51669065	Eh
Virial Ratio	2.00369814
Dispersion correction	-0.024835238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.19598	4.06445	-0.13153
y	-1.64854	0.45335	-1.19519
z	21.39764	-19.02214	2.37550
μ [Debye]			6.76747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91789033	Eh
Final Single Point Energy	-1465.94272557
Nuclear Repulsion	2377.18862003	Eh
Dispersion correction	-0.024835238	Eh

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