Fluacrypyrim_CONF82_gas

Title:	Fluacrypyrim_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344773
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_CONF82_gas
F	-3.554377	-2.200402	-0.906131
F	-4.683088	-0.504133	-0.211083
F	-3.513961	-0.351524	-2.008576
O	0.627815	-1.412264	1.630799
O	-1.212139	2.660831	1.182232
O	2.926702	-2.879915	0.177313
O	0.715650	0.609456	-1.973632
O	1.174721	-3.369841	-1.119361
N	-0.313088	0.647811	1.423641
N	-2.325911	0.915740	0.222618
C	2.620287	0.026523	1.292476
C	2.695451	-0.148336	-0.092522
C	1.766651	-0.801366	2.219683
C	3.423618	0.986856	1.898811
C	-2.189392	3.570300	0.653748
C	3.580010	0.647662	-0.819742
C	1.843101	-1.099467	-0.840774
C	4.303796	1.762951	1.166484
C	4.383497	1.590913	-0.205840
C	-0.349299	-0.637113	1.192314
C	-1.901874	3.860179	-0.808229
C	-2.109197	4.813403	1.516538
C	-1.306699	1.374265	0.919068
C	-1.390252	-1.260631	0.477969
C	-2.351724	-0.400077	0.025147
C	1.916907	-2.553870	-0.630586
C	0.936853	-0.678211	-1.737233
C	-3.537670	-0.874052	-0.776760
C	3.080614	-4.257460	0.477389
C	-0.196963	0.911839	-3.010789
H	2.347292	-1.642150	2.600932
H	1.460823	-0.188847	3.071251
H	3.349290	1.137797	2.969566
H	-3.181570	3.120770	0.744708
H	3.640754	0.509251	-1.891267
H	4.916286	2.502766	1.664567
H	5.063575	2.190537	-0.796316
H	-0.893599	4.256129	-0.936159
H	-2.607132	4.602246	-1.183723
H	-2.011342	2.965727	-1.419483
H	-2.853341	5.538770	1.188140
H	-1.127206	5.282697	1.447046
H	-2.305526	4.583337	2.563431
H	-1.388031	-2.323874	0.293132
H	0.336394	-1.401263	-2.285657
H	3.938472	-4.324747	1.141442
H	2.199887	-4.662286	0.977748
H	3.271282	-4.848143	-0.419287
H	-1.177530	0.469051	-2.828641
H	0.172498	0.575048	-3.982321
H	-0.301906	1.993450	-3.032062

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	1.332749
F2	C28	1.329967
F3	C28	1.338271
O4	C13	1.420186
O4	C20	1.322074
O5	C23	1.316605
O5	C15	1.435776
O6	C29	1.418226
O6	C26	1.333676
O7	C27	1.327743
O7	C30	1.414211
O8	C26	1.206462
N9	C23	1.330260
N9	C20	1.306083
N10	C23	1.316845
N10	C25	1.330803
C11	C14	1.391123
C11	C12	1.398015
C11	C13	1.507915
C12	C16	1.394599
C12	C17	1.480213
C13	H31	1.090602
C13	H32	1.092647
C14	C18	1.383235
C14	H33	1.083893
C15	H34	1.093054
C15	C21	1.517917
C15	C22	1.515303
C16	H35	1.082134
C16	C19	1.382819
C17	C27	1.342528
C17	C26	1.471365
C18	H36	1.081923
C18	C19	1.385360
C19	H37	1.081997
C20	C24	1.408065
C21	H38	1.090762
C21	H39	1.090435
C21	H40	1.088880
C22	H42	1.090583
C22	H41	1.089841
C22	H43	1.089707
C24	C25	1.367490
C24	H44	1.079192
C25	C28	1.508037
C27	H45	1.088175
C29	H47	1.090836
C29	H46	1.086929
C29	H48	1.090545
C30	H50	1.092613
C30	H49	1.091215
C30	H51	1.086898

Total SCF energy

	Value	Units
Total Energy	-1560.11281071	Eh
Nuclear Repulsion	3260.12548811	Eh
Electronic Energy	-4820.23829882	Eh
One Electron Energy	-8623.45635760	Eh
Two Electron Energy	3803.21805878	Eh
Potential Energy	-3114.18936021	Eh
Kinetic Energy	1554.07654949	Eh
Virial Ratio	2.00388415
Dispersion correction	-0.030763018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.86215	-22.19281	0.66934
y	22.00720	-21.20204	0.80516
z	2.91909	-2.80244	0.11665
μ [Debye]			2.67784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11281071	Eh
Final Single Point Energy	-1560.14357373
Nuclear Repulsion	3260.12548811	Eh
Dispersion correction	-0.030763018	Eh

Report data

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