Fluacrypyrim_CONF132_water

Title:	Fluacrypyrim_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344708
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF132_water
F	-3.148088	0.594388	-3.411784
F	-2.707769	-1.476980	-3.792252
F	-4.454041	-0.938211	-2.656272
O	0.491286	-2.064462	-0.091415
O	-2.623733	0.928362	1.415335
O	2.632960	1.047515	2.663890
O	1.120331	0.931206	-1.718298
O	1.097476	2.553652	2.059469
N	-1.071685	-0.605403	0.732557
N	-2.845741	0.125275	-0.641304
C	2.701598	-1.395943	0.476806
C	2.953046	-0.049498	0.187229
C	1.378454	-1.844651	1.022887
C	3.677025	-2.348641	0.200893
C	-2.046769	0.948472	2.742612
C	4.175447	0.304970	-0.376305
C	1.951925	1.012884	0.453176
C	4.892576	-1.985782	-0.359847
C	5.140019	-0.653306	-0.653370
C	-0.611633	-1.355794	-0.242472
C	-2.709888	-0.114574	3.593756
C	-2.260222	2.345955	3.280267
C	-2.154862	0.115895	0.485310
C	-1.263087	-1.454240	-1.480580
C	-2.379506	-0.671732	-1.597562
C	1.832270	1.626360	1.774985
C	1.119966	1.456116	-0.506101
C	-3.174764	-0.629140	-2.876088
C	2.594391	1.539343	4.003068
C	0.247298	1.531359	-2.674611
H	1.476960	-2.801639	1.534719
H	0.949928	-1.129146	1.720933
H	3.479559	-3.389384	0.428587
H	-0.977879	0.748157	2.669952
H	4.372493	1.346094	-0.599099
H	5.639709	-2.739971	-0.568625
H	6.082393	-0.357439	-1.095397
H	-3.782223	0.064896	3.684781
H	-2.281267	-0.100051	4.596102
H	-2.559665	-1.114848	3.186904
H	-1.795618	3.096732	2.641166
H	-1.806343	2.424953	4.267713
H	-3.320586	2.582128	3.380155
H	-0.880195	-2.085054	-2.268244
H	0.403314	2.249604	-0.308001
H	2.906934	2.582083	4.056506
H	1.600801	1.435869	4.439593
H	3.295447	0.928276	4.564234
H	0.138103	0.826071	-3.493740
H	0.679172	2.458207	-3.053704
H	-0.731249	1.740721	-2.242767

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.335928
F2	C28	1.332769
F3	C28	1.334314
O4	C13	1.441198
O4	C20	1.319643
O5	C23	1.320943
O5	C15	1.447396
O6	C29	1.427158
O6	C26	1.329029
O7	C27	1.320966
O7	C30	1.427202
O8	C26	1.216850
N9	C23	1.324641
N9	C20	1.313551
N10	C23	1.321613
N10	C25	1.329295
C11	C14	1.391122
C11	C13	1.500084
C11	C12	1.399998
C12	C16	1.391935
C12	C17	1.483788
C13	H31	1.089725
C13	H32	1.087589
C14	H33	1.083505
C14	C18	1.386961
C15	H34	1.089923
C15	C22	1.512479
C15	C21	1.514675
C16	H35	1.082776
C16	C19	1.387608
C17	C26	1.462139
C17	C27	1.344925
C18	C19	1.386678
C18	H36	1.081941
C19	H37	1.082125
C20	C24	1.402496
C21	H40	1.090249
C21	H38	1.091053
C21	H39	1.090241
C22	H41	1.089942
C22	H43	1.090929
C22	H42	1.089631
C24	C25	1.368355
C24	H44	1.079327
C25	C28	1.506280
C27	H45	1.087408
C29	H47	1.090175
C29	H46	1.089883
C29	H48	1.086181
C30	H51	1.089897
C30	H49	1.086429
C30	H50	1.090538

Solvation input


CPCM Dielectric	-0.04248422Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.12956853	Eh
Nuclear Repulsion	3217.27395549	Eh
Electronic Energy	-4777.40352402	Eh
One Electron Energy	-8538.17646421	Eh
Two Electron Energy	3760.77294019	Eh
Potential Energy	-3114.12291079	Eh
Kinetic Energy	1553.99334226	Eh
Virial Ratio	2.00394868
Dispersion correction	-0.031220962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.71662	-19.59209	2.12453
y	9.86417	-10.69826	-0.83409
z	35.01936	-34.09055	0.92882
μ [Debye]			6.26337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12956853	Eh
Final Single Point Energy	-1560.16078949
CPCM Dielectric	-0.04248422	Eh
Nuclear Repulsion	3217.27395549	Eh
Dispersion correction	-0.031220962	Eh

Report data

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