Fluacrypyrim_CONF151_water

Title:	Fluacrypyrim_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344701
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_CONF151_water
F	-3.948798	-1.800643	1.279128
F	-4.451378	-2.205237	-0.774673
F	-2.903187	-3.338151	0.198200
O	0.838933	-0.699631	-1.632301
O	-2.402422	2.323156	-0.520174
O	1.471118	-2.220799	1.242252
O	1.892972	2.402105	1.010665
O	-0.031242	-0.971444	2.325083
N	-0.775783	0.847380	-1.147682
N	-2.844954	0.162787	-0.248942
C	3.047396	-0.017536	-1.024474
C	3.003311	-0.137724	0.370250
C	1.821633	0.333068	-1.814154
C	4.250820	-0.215413	-1.691817
C	-1.566382	3.425694	-0.945599
C	4.170061	-0.460503	1.057000
C	1.749138	0.076190	1.134339
C	5.410493	-0.526152	-0.996359
C	5.368253	-0.652131	0.383413
C	-0.378776	-0.402375	-1.217853
C	-2.000830	4.624967	-0.132612
C	-1.723896	3.647930	-2.435482
C	-1.982120	1.078199	-0.654287
C	-1.209491	-1.470790	-0.854354
C	-2.431670	-1.094527	-0.364093
C	0.965784	-1.056005	1.633793
C	1.281855	1.304952	1.421557
C	-3.436207	-2.120533	0.090824
C	0.808208	-3.407867	1.675914
C	1.392317	3.638314	1.520662
H	1.418186	1.300044	-1.518973
H	2.051753	0.379665	-2.878988
H	4.278682	-0.126828	-2.771108
H	-0.526875	3.187793	-0.712590
H	4.140353	-0.554116	2.135441
H	6.338698	-0.674790	-1.532144
H	6.264847	-0.897641	0.937289
H	-1.906550	4.440679	0.937966
H	-3.032783	4.906216	-0.348201
H	-1.364679	5.474720	-0.378915
H	-1.082142	4.471179	-2.749936
H	-2.752780	3.909149	-2.687376
H	-1.438198	2.770267	-3.014625
H	-0.877552	-2.495010	-0.933141
H	0.369640	1.434988	1.999049
H	0.883372	-3.531372	2.756688
H	-0.241762	-3.418634	1.384113
H	1.321976	-4.230958	1.186968
H	1.742497	4.424520	0.857701
H	1.775340	3.815585	2.526128
H	0.301989	3.647449	1.544038

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	1.333096
F2	C28	1.336724
F3	C28	1.333504
O4	C13	1.437093
O4	C20	1.320206
O5	C23	1.320817
O5	C15	1.447598
O6	C26	1.328688
O6	C29	1.427110
O7	C30	1.427923
O7	C27	1.321378
O8	C26	1.216180
N9	C23	1.323618
N9	C20	1.313174
N10	C23	1.321653
N10	C25	1.328496
C11	C14	1.390227
C11	C12	1.400587
C11	C13	1.499671
C12	C17	1.484096
C12	C16	1.391804
C13	H32	1.090412
C13	H31	1.088551
C14	H33	1.083279
C14	C18	1.387466
C15	C22	1.514579
C15	H34	1.091542
C15	C21	1.512597
C16	C19	1.387842
C16	H35	1.082904
C17	C27	1.345624
C17	C26	1.464569
C18	H36	1.082000
C18	C19	1.386155
C19	H37	1.082097
C20	C24	1.401331
C21	H38	1.090407
C21	H39	1.091103
C21	H40	1.089694
C22	H43	1.089643
C22	H42	1.091003
C22	H41	1.090169
C24	H44	1.079545
C24	C25	1.369544
C25	C28	1.506231
C27	H45	1.087448
C29	H48	1.086510
C29	H46	1.090402
C29	H47	1.089817
C30	H49	1.086399
C30	H50	1.090456
C30	H51	1.090617

Solvation input


CPCM Dielectric	-0.04806982Eh
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	-1560.12912303	Eh
Nuclear Repulsion	3232.92894254	Eh
Electronic Energy	-4793.05806557	Eh
One Electron Energy	-8570.06380579	Eh
Two Electron Energy	3777.00574022	Eh
Potential Energy	-3114.12559789	Eh
Kinetic Energy	1553.99647485	Eh
Virial Ratio	2.00394637
Dispersion correction	-0.031145047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.91795	-24.03094	2.88701
y	33.49709	-31.42164	2.07545
z	-3.48862	2.49067	-0.99795
μ [Debye]			9.38685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12912303	Eh
Final Single Point Energy	-1560.16026808
CPCM Dielectric	-0.04806982	Eh
Nuclear Repulsion	3232.92894254	Eh
Dispersion correction	-0.031145047	Eh

Report data

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