benthiavalicarb_CONF739_water

Title:	benthiavalicarb_CONF739_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399240
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF739_water
S	1.506963	-2.204479	0.833167
F	6.460216	-1.417627	1.975420
O	-0.219620	0.429981	-0.960731
O	-3.157606	3.676205	-0.366940
O	-4.501430	1.873062	-0.587306
N	-2.341822	1.687098	0.106489
N	-1.100286	-1.620847	-0.707523
N	2.341634	-1.836451	-1.581969
C	-2.295576	-0.202456	1.714145
C	-2.309483	0.256145	0.240589
C	-1.111795	-0.289763	-0.532861
C	-0.077663	-2.281510	-1.491785
C	-3.580054	0.218492	2.415509
C	-1.071313	0.303614	2.467229
C	1.282443	-2.065592	-0.898404
C	-0.392655	-3.767910	-1.591244
C	-3.423381	2.368831	-0.307272
C	3.192645	-1.904074	0.599625
C	3.447772	-1.734050	-0.769692
C	-4.162744	4.568484	-0.893142
C	4.195262	-1.805306	1.556411
C	4.746616	-1.464954	-1.196021
C	-4.139035	4.543058	-2.408794
C	-3.842907	5.938186	-0.335748
C	5.460650	-1.531978	1.087841
C	5.757159	-1.363675	-0.261210
H	-3.210829	-0.147855	-0.225671
H	-2.267111	-1.296208	1.706446
H	-0.048133	-1.858909	-2.499483
H	-3.669874	1.304305	2.477397
H	-3.595801	-0.166600	3.435887
H	-4.464283	-0.164815	1.904252
H	-0.134199	-0.007118	2.002537
H	-1.068234	-0.087151	3.485304
H	-1.063561	1.392848	2.538909
H	-1.488987	2.197622	0.280401
H	-1.887793	-2.169572	-0.394104
H	0.365783	-4.271009	-2.187730
H	-1.357159	-3.917332	-2.076466
H	-0.424126	-4.238988	-0.608364
H	-5.143736	4.254201	-0.530798
H	4.003691	-1.929363	2.614037
H	4.957449	-1.332900	-2.248729
H	-4.879808	5.241570	-2.798568
H	-3.162067	4.843435	-2.790889
H	-4.376971	3.556820	-2.807126
H	-2.863832	6.288038	-0.666862
H	-3.862773	5.942351	0.754350
H	-4.587389	6.654011	-0.682844
H	6.773044	-1.151692	-0.566595

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	C18	1.728094
S1	C15	1.751581
F2	C25	1.341643
O3	C11	1.223552
O4	C17	1.335449
O4	C20	1.443382
O5	C17	1.219178
N6	H36	1.009063
N6	C10	1.437587
N6	C17	1.343774
N7	C11	1.342544
N7	C12	1.448206
N7	H37	1.009702
N8	C19	1.376162
N8	C15	1.281270
C9	H28	1.094149
C9	C13	1.522824
C9	C10	1.543333
C9	C14	1.523831
C10	C11	1.526662
C10	H27	1.092263
C12	H29	1.093123
C12	C16	1.522661
C12	C15	1.499537
C13	H31	1.090741
C13	H30	1.091278
C13	H32	1.090949
C14	H35	1.091618
C14	H34	1.090497
C14	H33	1.091181
C16	H38	1.088178
C16	H40	1.090394
C16	H39	1.089970
C18	C19	1.403220
C18	C21	1.389401
C19	C22	1.393257
C20	C23	1.516051
C20	C24	1.512966
C20	H41	1.091976
C21	H42	1.081972
C21	C25	1.376762
C22	H43	1.081704
C22	C26	1.380336
C23	H45	1.091187
C23	H44	1.090224
C23	H46	1.089930
C24	H47	1.091156
C24	H48	1.090287
C24	H49	1.089557
C25	C26	1.391468
C26	H50	1.081767

Solvation input


CPCM Dielectric	-0.05305857Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57370357	Eh
Nuclear Repulsion	2535.44927829	Eh
Electronic Energy	-4124.02298185	Eh
One Electron Energy	-7215.34218877	Eh
Two Electron Energy	3091.31920691	Eh
Potential Energy	-3171.38517259	Eh
Kinetic Energy	1582.81146902	Eh
Virial Ratio	2.00364051
Dispersion correction	-0.025101968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.97030	41.07630	-0.89400
y	19.80081	-21.18290	-1.38209
z	-1.55290	2.38479	0.83189
μ [Debye]			4.68783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57370357	Eh
Final Single Point Energy	-1588.59880554
CPCM Dielectric	-0.05305857	Eh
Nuclear Repulsion	2535.44927829	Eh
Dispersion correction	-0.025101968	Eh

Report data

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