benthiavalicarb_CONF309_water

Title:	benthiavalicarb_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399278
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_CONF309_water
S	2.520408	-2.373006	-2.072488
F	7.054231	-1.540200	0.216740
O	-0.509854	0.445184	-1.325919
O	-3.852596	3.360020	-0.299835
O	-4.650890	1.498600	0.701597
N	-2.467464	1.692980	0.090781
N	-1.104865	-1.566536	-0.508925
N	1.601338	-1.740047	0.250293
C	-1.276967	0.460509	1.900914
C	-2.026659	0.401352	0.549269
C	-1.145416	-0.227367	-0.522578
C	-0.199264	-2.315467	-1.345000
C	-2.209289	0.934180	3.009151
C	-0.022845	1.324665	1.846148
C	1.229464	-2.091465	-0.924098
C	-0.542753	-3.799247	-1.280722
C	-3.731593	2.131523	0.210469
C	3.662606	-1.975524	-0.836853
C	2.970901	-1.656003	0.341195
C	-5.127807	4.029013	-0.200573
C	5.049547	-1.944362	-0.911594
C	3.687421	-1.288875	1.478776
C	-5.168725	5.035955	-1.329084
C	-5.265483	4.679136	1.161586
C	5.713634	-1.580321	0.238301
C	5.065875	-1.251069	1.425229
H	-2.906889	-0.229872	0.685263
H	-0.977942	-0.566455	2.133471
H	-0.313552	-1.977348	-2.377945
H	-2.523567	1.968920	2.860906
H	-1.700017	0.887872	3.972567
H	-3.103571	0.313656	3.079555
H	0.712471	0.960429	1.128826
H	0.462535	1.336234	2.822754
H	-0.257860	2.359815	1.591057
H	-1.781147	2.303467	-0.327407
H	-1.590288	-2.063187	0.224958
H	-0.440609	-4.180632	-0.264371
H	0.116613	-4.375079	-1.927788
H	-1.565882	-3.963863	-1.616543
H	-5.925880	3.298498	-0.346717
H	5.589434	-2.190831	-1.816211
H	3.164613	-1.036169	2.391533
H	-4.392501	5.795240	-1.221001
H	-5.049687	4.553740	-2.299789
H	-6.133506	5.542451	-1.327844
H	-5.216210	3.949675	1.970275
H	-6.230314	5.181919	1.231848
H	-4.486229	5.426150	1.321124
H	5.645613	-0.968796	2.293914

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	C15	1.750600
S1	C18	1.728989
F2	C25	1.341371
O3	C11	1.225406
O4	C17	1.335761
O4	C20	1.443457
O5	C17	1.219387
N6	C17	1.343379
N6	C10	1.439730
N6	H36	1.009260
N7	C12	1.442232
N7	H37	1.010387
N7	C11	1.339852
N8	C15	1.281007
N8	C19	1.375147
C9	C13	1.523738
C9	C10	1.546765
C9	C14	1.524004
C9	H28	1.094602
C10	H27	1.091670
C10	C11	1.523395
C12	C15	1.506187
C12	H29	1.092869
C12	C16	1.524375
C13	H31	1.090721
C13	H30	1.091528
C13	H32	1.090755
C14	H35	1.091714
C14	H34	1.090636
C14	H33	1.089912
C16	H39	1.088596
C16	H38	1.090347
C16	H40	1.089343
C18	C19	1.402978
C18	C21	1.389303
C19	C22	1.393655
C20	C24	1.515616
C20	C23	1.512992
C20	H41	1.091756
C21	C25	1.376879
C21	H42	1.081923
C22	C26	1.380012
C22	H43	1.081810
C23	H45	1.090399
C23	H46	1.089652
C23	H44	1.091201
C24	H47	1.090192
C24	H48	1.090241
C24	H49	1.091201
C25	C26	1.391688
C26	H50	1.081845

Solvation input


CPCM Dielectric	-0.04845841Eh
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	-1588.57285343	Eh
Nuclear Repulsion	2521.35255345	Eh
Electronic Energy	-4109.92540688	Eh
One Electron Energy	-7187.40903998	Eh
Two Electron Energy	3077.48363310	Eh
Potential Energy	-3171.36738516	Eh
Kinetic Energy	1582.79453173	Eh
Virial Ratio	2.00365071
Dispersion correction	-0.025531727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.91837	43.75664	-0.16173
y	23.08741	-24.29783	-1.21042
z	13.56895	-13.22297	0.34598
μ [Debye]			3.22615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57285343	Eh
Final Single Point Energy	-1588.59838516
CPCM Dielectric	-0.04845841	Eh
Nuclear Repulsion	2521.35255345	Eh
Dispersion correction	-0.025531727	Eh

Report data

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