cafenstrole_CONF80_water

Title:	cafenstrole_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368438
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_CONF80_water
S	1.108064	1.177083	-1.490741
O	0.801162	2.484197	-0.929461
O	1.494079	1.121712	-2.891305
O	-4.329696	-1.140761	-0.757250
N	-3.598793	-0.121281	1.136871
N	-2.163486	-0.507754	-0.698310
N	-1.329724	0.520342	-0.553123
N	-0.480467	-0.994475	-1.981379
C	2.269302	0.300924	-0.461607
C	3.183514	-0.607352	-1.034814
C	2.198466	0.490977	0.933616
C	4.006010	-1.116737	1.203386
C	4.036851	-1.286790	-0.173343
C	3.080077	-0.229707	1.730244
C	-0.348554	0.174269	-1.332778
C	3.326855	-0.928747	-2.497646
C	1.245177	1.402300	1.656169
C	-4.943551	-0.163111	1.715554
C	-2.522366	0.197432	2.079805
C	-3.460655	-0.611890	-0.089981
C	4.916788	-1.901150	2.093244
C	-1.648848	-1.397783	-1.567590
C	-5.291971	-1.509279	2.324510
C	-2.365087	1.682088	2.337575
H	4.748032	-1.983584	-0.600670
H	3.033119	-0.091607	2.803744
H	-4.981558	0.612533	2.479534
H	-5.669783	0.119550	0.955288
H	-2.769570	-0.312285	3.012750
H	-1.585536	-0.241454	1.747386
H	4.043130	-1.739837	-2.611325
H	2.392905	-1.255111	-2.949775
H	3.698757	-0.084165	-3.073589
H	1.270166	1.171635	2.719221
H	1.521402	2.449569	1.544037
H	0.214457	1.296344	1.328663
H	4.506887	-2.896757	2.275302
H	5.898816	-2.035668	1.641150
H	5.045427	-1.418899	3.061058
H	-2.144339	-2.313049	-1.849477
H	-5.309566	-2.301080	1.576675
H	-4.583384	-1.790204	3.104228
H	-6.280734	-1.457422	2.780041
H	-2.078752	2.218847	1.435387
H	-3.284917	2.123278	2.722688
H	-1.589216	1.838238	3.087208

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	1.453841
S1	O2	1.455256
S1	C9	1.781922
S1	C15	1.775479
O4	C20	1.216628
N5	C18	1.464581
N5	C19	1.466082
N5	C20	1.328512
N6	C20	1.436508
N6	C22	1.346348
N6	N7	1.331623
N7	C15	1.300124
N8	C22	1.303454
N8	C15	1.343148
C9	C11	1.409888
C9	C10	1.410431
C10	C13	1.389947
C10	C16	1.504566
C11	C14	1.389690
C11	C17	1.503779
C12	C14	1.386273
C12	C13	1.387534
C12	C21	1.495549
C13	H25	1.083471
C14	H26	1.083365
C16	H31	1.088044
C16	H32	1.087748
C16	H33	1.087814
C17	H36	1.086679
C17	H35	1.088874
C17	H34	1.088076
C18	H27	1.089373
C18	H28	1.088722
C18	C23	1.518022
C19	H30	1.086634
C19	C24	1.515053
C19	H29	1.091470
C21	H39	1.088934
C21	H38	1.089432
C21	H37	1.091969
C22	H40	1.078278
C23	H42	1.090401
C23	H43	1.089885
C23	H41	1.089273
C24	H46	1.090096
C24	H45	1.090435
C24	H44	1.088137

Solvation input


CPCM Dielectric	-0.04798357Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94200268	Eh
Nuclear Repulsion	2382.47743662	Eh
Electronic Energy	-3848.41943930	Eh
One Electron Energy	-6738.84277857	Eh
Two Electron Energy	2890.42333927	Eh
Potential Energy	-2926.45994094	Eh
Kinetic Energy	1460.51793826	Eh
Virial Ratio	2.00371380
Dispersion correction	-0.025085426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89589	2.86542	-0.03047
y	-6.85433	4.63527	-2.21906
z	26.41026	-22.12505	4.28521
μ [Debye]			12.26615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94200268	Eh
Final Single Point Energy	-1465.96708811
CPCM Dielectric	-0.04798357	Eh
Nuclear Repulsion	2382.47743662	Eh
Dispersion correction	-0.025085426	Eh

Report data

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