Fluacrypyrim_CONF165_gas

Title:	Fluacrypyrim_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344795
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_CONF165_gas
F	-4.873037	-2.030262	0.799304
F	-5.161248	-1.640290	-1.298061
F	-4.175683	-3.446930	-0.664052
O	0.420666	-1.760784	-1.308078
O	-1.888164	1.786137	0.248891
O	4.520704	0.320358	-1.589673
O	1.600298	2.232567	1.476331
O	4.088603	2.504948	-1.782822
N	-0.731256	0.034604	-0.486913
N	-3.045165	-0.153616	-0.060973
C	2.291733	-1.135579	0.108496
C	3.002972	-0.066262	0.655584
C	1.632631	-1.009094	-1.237300
C	2.239663	-2.343983	0.795526
C	-3.107434	2.423790	0.668522
C	3.637634	-0.230161	1.883241
C	3.081160	1.245130	-0.026937
C	2.874054	-2.494904	2.017013
C	3.576190	-1.433050	2.565020
C	-0.701691	-1.215221	-0.875972
C	-2.914264	3.907885	0.431668
C	-3.398667	2.101733	2.122037
C	-1.910748	0.512886	-0.102351
C	-1.845281	-2.036280	-0.881491
C	-2.989202	-1.422772	-0.453278
C	3.929633	1.456831	-1.208485
C	2.382404	2.303354	0.413055
C	-4.312645	-2.145357	-0.402080
C	5.393393	0.401693	-2.705508
C	0.832956	3.381077	1.771889
H	1.445024	0.034703	-1.488121
H	2.266716	-1.442336	-2.011762
H	1.693603	-3.178898	0.375295
H	-3.928581	2.059656	0.046637
H	4.187110	0.602371	2.303386
H	2.821882	-3.441673	2.538282
H	4.075730	-1.541348	3.518633
H	-2.123664	4.317168	1.062285
H	-3.834574	4.439719	0.672168
H	-2.669181	4.118308	-0.609106
H	-3.572077	1.037212	2.269389
H	-4.295555	2.630569	2.445978
H	-2.574636	2.415047	2.765233
H	-1.796873	-3.065317	-1.201099
H	2.451236	3.258462	-0.104608
H	6.216784	1.093068	-2.523045
H	5.788870	-0.600439	-2.849323
H	4.869815	0.719389	-3.608151
H	0.242036	3.146542	2.653791
H	0.155888	3.628645	0.953154
H	1.467972	4.243655	1.991849

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	1.330643
F2	C28	1.333417
F3	C28	1.334721
O4	C20	1.320621
O4	C13	1.427903
O5	C15	1.438510
O5	C23	1.321003
O6	C26	1.336503
O6	C29	1.418904
O7	C30	1.412531
O7	C27	1.321838
O8	C26	1.205688
N9	C23	1.329603
N9	C20	1.309314
N10	C23	1.316373
N10	C25	1.329583
C11	C14	1.391029
C11	C12	1.395924
C11	C13	1.503855
C12	C16	1.391690
C12	C17	1.480438
C13	H31	1.089780
C13	H32	1.090667
C14	C18	1.384651
C14	H33	1.082524
C15	C21	1.515240
C15	H34	1.092528
C15	C22	1.516985
C16	C19	1.384030
C16	H35	1.082384
C17	C27	1.342271
C17	C26	1.469959
C18	C19	1.385944
C18	H36	1.082042
C19	H37	1.081964
C20	C24	1.407823
C21	H40	1.089750
C21	H39	1.089797
C21	H38	1.090981
C22	H41	1.088572
C22	H43	1.091281
C22	H42	1.090419
C24	H44	1.078615
C24	C25	1.366863
C25	C28	1.508725
C27	H45	1.088551
C29	H48	1.090793
C29	H46	1.090534
C29	H47	1.086901
C30	H51	1.093466
C30	H50	1.090889
C30	H49	1.087173

Total SCF energy

	Value	Units
Total Energy	-1560.11589678	Eh
Nuclear Repulsion	3090.67413489	Eh
Electronic Energy	-4650.79003166	Eh
One Electron Energy	-8284.39245628	Eh
Two Electron Energy	3633.60242462	Eh
Potential Energy	-3114.18234738	Eh
Kinetic Energy	1554.06645061	Eh
Virial Ratio	2.00389266
Dispersion correction	-0.026727888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.58534	-25.26035	0.32499
y	29.80774	-29.24195	0.56579
z	9.71250	-9.25071	0.46179
μ [Debye]			2.03183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11589678	Eh
Final Single Point Energy	-1560.14262467
Nuclear Repulsion	3090.67413489	Eh
Dispersion correction	-0.026727888	Eh

Report data

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