Metaflumizone_Z_CONF8_gas

Title:	Metaflumizone_Z_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346510
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_Z_CONF8_gas
F	6.923065	-2.946418	-1.617697
F	5.092597	-3.670443	-2.478708
F	6.244075	-4.940940	-1.175674
F	-8.246717	1.849121	-1.020372
F	-7.263035	-0.054807	-1.214261
F	-6.413854	1.677207	-2.142454
O	-6.422880	1.550706	0.079754
O	-1.282645	-2.389511	1.305276
N	1.417547	-0.331959	0.690566
N	0.729230	-1.412797	1.046943
N	-1.175711	-0.154175	0.775725
N	-1.644650	5.648652	-0.608341
C	3.322033	0.970146	0.109270
C	2.676453	-0.331136	0.524534
C	3.558710	-1.507841	0.719069
C	2.312317	2.063004	-0.076368
C	4.251889	-2.045674	-0.359421
C	5.076522	-3.149657	-0.188129
C	3.707299	-2.086261	1.978435
C	1.641730	2.205335	-1.286744
C	1.968785	2.895374	0.982890
C	5.221003	-3.718709	1.069401
C	4.535485	-3.182973	2.148901
C	5.836026	-3.685613	-1.368282
C	0.640818	3.146546	-1.438012
C	0.968516	3.841244	0.849057
C	0.293695	3.964584	-0.363556
C	-2.515694	0.201807	0.620797
C	-0.663503	-1.382328	1.055910
C	-2.772073	1.479626	0.121141
C	-3.592542	-0.623529	0.942770
C	-5.123139	1.087050	0.230245
C	-4.065421	1.924305	-0.076121
C	-4.889053	-0.174868	0.744445
C	-0.770297	4.907119	-0.500406
C	-7.065899	1.255778	-1.058716
H	4.064084	1.250720	0.863491
H	3.893133	0.812877	-0.811647
H	4.129525	-1.604885	-1.341064
H	3.180343	-1.670061	2.828450
H	1.895161	1.562029	-2.119924
H	2.480256	2.794455	1.931909
H	5.860030	-4.577790	1.217811
H	4.648527	-3.625438	3.129086
H	0.119886	3.244789	-2.380524
H	0.701483	4.477725	1.681444
H	1.155057	-2.327913	1.135520
H	-0.493426	0.560401	0.564443
H	-1.947869	2.139541	-0.122268
H	-3.429617	-1.610522	1.342920
H	-4.242504	2.922019	-0.454813
H	-5.718009	-0.817304	1.008482

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	1.338010
F2	C24	1.336399
F3	C24	1.333959
F4	C36	1.322066
F5	C36	1.334425
F6	C36	1.333137
O7	C32	1.388147
O7	C36	1.340362
O8	C29	1.208279
N9	C14	1.269808
N9	N10	1.330036
N10	C29	1.393095
N10	H47	1.013219
N11	C29	1.359860
N11	H48	1.010333
N11	C28	1.395092
N12	C35	1.151527
C13	C14	1.510812
C13	H38	1.094978
C13	C16	1.499442
C13	H37	1.094628
C14	C15	1.483528
C15	C17	1.390289
C15	C19	1.393790
C16	C20	1.391027
C16	C21	1.390281
C17	C18	1.388574
C17	H39	1.083001
C18	C22	1.387832
C18	C24	1.502284
C19	H40	1.083250
C19	C23	1.384821
C20	H41	1.082709
C20	C25	1.382239
C21	C26	1.383156
C21	H42	1.082785
C22	C23	1.386459
C22	H43	1.080926
C23	H44	1.081349
C25	H45	1.081365
C25	C27	1.394323
C26	H46	1.081334
C26	C27	1.393207
C27	C35	1.427998
C28	C30	1.395782
C28	C31	1.394435
C30	H49	1.083535
C30	C33	1.381811
C31	H50	1.077413
C31	C34	1.386207
C32	C34	1.382619
C32	C33	1.383338
C33	H51	1.081757
C34	H52	1.081484

Total SCF energy

	Value	Units
Total Energy	-1892.93591879	Eh
Nuclear Repulsion	3653.98050598	Eh
Electronic Energy	-5546.91642477	Eh
One Electron Energy	-9861.73083487	Eh
Two Electron Energy	4314.81441010	Eh
Potential Energy	-3778.76672365	Eh
Kinetic Energy	1885.83080486	Eh
Virial Ratio	2.00376763
Dispersion correction	-0.027635869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.77375	-15.23089	3.54286
y	11.07993	-11.74960	-0.66968
z	18.07108	-17.02898	1.04210
μ [Debye]			9.53980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93591879	Eh
Final Single Point Energy	-1892.96355465
Nuclear Repulsion	3653.98050598	Eh
Dispersion correction	-0.027635869	Eh

Report data

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