Metaflumizone_E_CONF76_gas

Title:	Metaflumizone_E_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346629
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_E_CONF76_gas
F	-0.711964	-5.764608	-1.364162
F	0.299512	-3.864222	-1.360999
F	-1.368045	-4.192856	-2.677093
F	7.104386	0.044799	0.856971
F	7.077782	2.139226	1.307584
F	8.377516	1.391666	-0.241110
O	6.268551	1.456186	-0.648371
O	0.109552	2.972470	1.184020
N	-1.498789	-0.077850	1.021596
N	-1.289441	1.210914	1.263238
N	0.893507	0.882159	0.631723
N	-6.161849	4.900776	-2.620736
C	-3.836516	0.110564	1.735423
C	-2.631566	-0.633360	1.213884
C	-2.705045	-2.067868	0.869735
C	-4.337455	1.168766	0.779429
C	-1.833828	-2.590397	-0.085827
C	-1.838885	-3.940482	-0.392531
C	-3.597884	-2.936597	1.494107
C	-4.456403	0.894137	-0.580703
C	-4.703270	2.428020	1.244746
C	-2.728561	-4.797904	0.241858
C	-3.606087	-4.286448	1.182879
C	-0.901682	-4.446965	-1.449488
C	-4.927916	1.853055	-1.456097
C	-5.175628	3.397864	0.377011
C	-5.289645	3.112311	-0.979959
C	2.235741	1.101481	0.328210
C	-0.042111	1.784887	1.024001
C	2.965508	-0.004388	-0.110950
C	2.876470	2.334805	0.436309
C	4.933487	1.330535	-0.293332
C	4.307246	0.103930	-0.419715
C	4.223076	2.439453	0.125706
C	-5.771621	4.104930	-1.886293
C	7.184143	1.259677	0.310402
H	-4.653018	-0.583966	1.935028
H	-3.596693	0.569844	2.700527
H	-1.153130	-1.918584	-0.590389
H	-4.280158	-2.575671	2.252478
H	-4.175455	-0.078847	-0.964280
H	-4.618283	2.658830	2.300119
H	-2.743595	-5.853971	0.012317
H	-4.297491	-4.947910	1.686621
H	-5.014726	1.632088	-2.510980
H	-5.451023	4.375180	0.748683
H	-2.036723	1.868554	1.448497
H	0.564966	-0.068774	0.553749
H	2.479798	-0.967860	-0.214215
H	2.337001	3.209239	0.760671
H	4.855921	-0.760192	-0.768401
H	4.713438	3.400475	0.202536

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	C24	1.333963
F2	C24	1.338016
F3	C24	1.337565
F4	C36	1.334551
F5	C36	1.333901
F6	C36	1.321259
O7	C36	1.340213
O7	C32	1.387169
O8	C29	1.207875
N9	N10	1.327829
N9	C14	1.276225
N10	C29	1.393740
N10	H47	1.012542
N11	C28	1.393490
N11	H48	1.009105
N11	C29	1.358006
N12	C35	1.151110
C13	H38	1.095390
C13	C14	1.509083
C13	H37	1.090362
C13	C16	1.511508
C14	C15	1.477041
C15	C17	1.394688
C15	C19	1.393446
C16	C21	1.391424
C16	C20	1.392670
C17	C18	1.384494
C17	H39	1.081326
C18	C22	1.388937
C18	C24	1.500677
C19	C23	1.385290
C19	H40	1.082078
C20	C25	1.381363
C20	H41	1.082941
C21	C26	1.384443
C21	H42	1.083655
C22	C23	1.384615
C22	H43	1.080830
C23	H44	1.081354
C25	H45	1.081268
C25	C27	1.394016
C26	H46	1.081263
C26	C27	1.391369
C27	C35	1.427948
C28	C31	1.394026
C28	C30	1.395839
C30	C33	1.381061
C30	H49	1.083908
C31	H50	1.077438
C31	C34	1.385920
C32	C34	1.382019
C32	C33	1.383008
C33	H51	1.081357
C34	H52	1.081629

Total SCF energy

	Value	Units
Total Energy	-1892.93655192	Eh
Nuclear Repulsion	3617.66716367	Eh
Electronic Energy	-5510.60371559	Eh
One Electron Energy	-9788.85482394	Eh
Two Electron Energy	4278.25110834	Eh
Potential Energy	-3778.78168889	Eh
Kinetic Energy	1885.84513697	Eh
Virial Ratio	2.00376034
Dispersion correction	-0.025173826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.60666	42.46587	-2.14079
y	9.67626	-11.78340	-2.10714
z	12.18016	-10.40437	1.77579
μ [Debye]			8.86954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93655192	Eh
Final Single Point Energy	-1892.96172575
Nuclear Repulsion	3617.66716367	Eh
Dispersion correction	-0.025173826	Eh

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