Metaflumizone_E_CONF5_gas

Title:	Metaflumizone_E_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346639
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_CONF5_gas
F	-1.017181	-6.366413	-0.745912
F	-0.657364	-5.605430	1.237127
F	0.325330	-4.711476	-0.450976
F	6.369959	3.084301	-1.278415
F	6.411338	1.142135	-2.186267
F	8.119995	1.843875	-1.081272
O	6.368635	1.287345	0.034100
O	0.154576	2.599394	1.783699
N	-1.545929	-0.280424	0.908376
N	-1.300706	0.926568	1.409782
N	0.916284	0.626118	0.881356
N	-5.642636	5.615714	-2.251097
C	-3.938147	0.006431	1.353403
C	-2.732411	-0.749098	0.856085
C	-2.885141	-2.102275	0.290343
C	-4.292387	1.237036	0.549961
C	-1.842169	-3.022132	0.367285
C	-1.970216	-4.286280	-0.186462
C	-4.062004	-2.482371	-0.354204
C	-4.938729	2.303992	1.169563
C	-4.005613	1.326336	-0.809055
C	-3.145388	-4.654011	-0.828162
C	-4.186410	-3.743883	-0.910527
C	-0.828964	-5.249932	-0.040955
C	-5.294695	3.433135	0.455645
C	-4.354627	2.451778	-1.533769
C	-5.001999	3.511463	-0.903921
C	2.276432	0.864317	0.687922
C	-0.020337	1.474435	1.379254
C	2.932290	2.032709	1.074306
C	3.010644	-0.150964	0.073272
C	4.999234	1.160148	0.215277
C	4.289699	2.171933	0.833700
C	4.364202	-0.008545	-0.164925
C	-5.355798	4.677939	-1.648342
C	6.799078	1.832319	-1.112129
H	-4.802291	-0.659284	1.393781
H	-3.762801	0.293794	2.396950
H	-0.933680	-2.739354	0.882727
H	-4.886473	-1.786063	-0.446998
H	-5.166066	2.253936	2.227669
H	-3.491490	0.516607	-1.312018
H	-3.258764	-5.637858	-1.260280
H	-5.102043	-4.020693	-1.414850
H	-5.792811	4.256360	0.949011
H	-4.120758	2.514180	-2.587636
H	-2.034664	1.579987	1.654389
H	0.564628	-0.264985	0.564249
H	2.395343	2.831926	1.557600
H	2.519168	-1.068736	-0.228453
H	4.794883	3.075437	1.147351
H	4.919984	-0.809323	-0.633305

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	1.333762
F2	C24	1.337654
F3	C24	1.338076
F4	C36	1.333886
F5	C36	1.334342
F6	C36	1.321328
O7	C32	1.387178
O7	C36	1.340194
O8	C29	1.208182
N9	N10	1.329801
N9	C14	1.276765
N10	C29	1.392995
N10	H47	1.012662
N11	H48	1.009100
N11	C28	1.394331
N11	C29	1.358235
N12	C35	1.151091
C13	H38	1.096501
C13	H37	1.091582
C13	C14	1.507298
C13	C16	1.511752
C14	C15	1.474611
C15	C17	1.392784
C15	C19	1.394604
C16	C20	1.392860
C16	C21	1.391811
C17	C18	1.386038
C17	H39	1.082126
C18	C22	1.388537
C18	C24	1.500751
C19	C23	1.384335
C19	H40	1.083146
C20	C25	1.382517
C20	H41	1.083409
C21	H42	1.083031
C21	C26	1.383344
C22	H43	1.080525
C22	C23	1.385223
C23	H44	1.081365
C25	H45	1.081309
C25	C27	1.392920
C26	H46	1.081307
C26	C27	1.392383
C27	C35	1.428287
C28	C31	1.395585
C28	C30	1.394483
C30	C33	1.385581
C30	H49	1.077327
C31	H50	1.083924
C31	C34	1.381716
C32	C33	1.381881
C32	C34	1.383352
C33	H51	1.081623
C34	H52	1.081443

Total SCF energy

	Value	Units
Total Energy	-1892.93792722	Eh
Nuclear Repulsion	3597.67391452	Eh
Electronic Energy	-5490.61184174	Eh
One Electron Energy	-9748.80168223	Eh
Two Electron Energy	4258.18984049	Eh
Potential Energy	-3778.76758478	Eh
Kinetic Energy	1885.82965756	Eh
Virial Ratio	2.00376931
Dispersion correction	-0.025043758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.08051	41.71345	-2.36706
y	10.58519	-12.62323	-2.03804
z	9.33008	-8.53149	0.79858
μ [Debye]			8.19482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93792722	Eh
Final Single Point Energy	-1892.96297098
Nuclear Repulsion	3597.67391452	Eh
Dispersion correction	-0.025043758	Eh

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