Metaflumizone_Z_CONF24_gas

Title:	Metaflumizone_Z_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346533
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_CONF24_gas
F	5.863807	-2.849402	-1.554463
F	6.237710	-0.774135	-1.127105
F	4.531633	-1.337816	-2.312447
F	-7.722847	1.558610	-1.489181
F	-9.452524	0.292463	-1.276335
F	-7.744442	-0.382472	-2.400651
O	-7.681390	-0.240763	-0.180472
O	-1.625669	-2.787073	0.037422
N	0.321345	-0.211975	1.298947
N	-0.034766	-1.405014	0.814370
N	-2.206425	-0.661957	0.692359
N	6.054928	4.465268	-2.437031
C	1.900900	1.395057	2.095624
C	1.541678	0.036109	1.558360
C	2.650761	-0.931259	1.351784
C	2.813754	2.123086	1.143979
C	3.389222	-0.903230	0.173451
C	4.447189	-1.782795	-0.008653
C	2.973267	-1.857190	2.339816
C	2.284895	2.778083	0.035447
C	4.194151	2.090157	1.310238
C	4.770467	-2.698612	0.983141
C	4.028732	-2.735779	2.153477
C	5.271694	-1.690536	-1.259201
C	3.112958	3.390414	-0.887084
C	5.035335	2.691228	0.390884
C	4.495510	3.345949	-0.712923
C	-3.576626	-0.620381	0.440227
C	-1.347011	-1.695776	0.476355
C	-4.251448	0.545342	0.806811
C	-4.298988	-1.656678	-0.151886
C	-6.308482	-0.346270	-0.010407
C	-5.608044	0.687192	0.584808
C	-5.658862	-1.510690	-0.373534
C	5.357771	3.969258	-1.666566
C	-8.131720	0.298607	-1.321625
H	0.982109	1.959692	2.259285
H	2.393236	1.282995	3.065981
H	3.131689	-0.187729	-0.596796
H	2.397542	-1.888779	3.256761
H	1.211904	2.804318	-0.110618
H	4.619300	1.576234	2.163087
H	5.592767	-3.388128	0.850261
H	4.275510	-3.454608	2.922793
H	2.694915	3.900888	-1.743812
H	6.107700	2.653606	0.524095
H	0.642771	-2.136604	0.634888
H	-1.791297	0.171448	1.080750
H	-3.710665	1.358336	1.277158
H	-3.810960	-2.572563	-0.440381
H	-6.115986	1.592110	0.889063
H	-6.213597	-2.323165	-0.823305

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	1.334447
F2	C24	1.338068
F3	C24	1.334702
F4	C36	1.335238
F5	C36	1.321595
F6	C36	1.333473
O7	C32	1.387419
O7	C36	1.340130
O8	C29	1.208818
N9	C14	1.272027
N9	N10	1.336028
N10	C29	1.385923
N10	H47	1.013160
N11	C29	1.361628
N11	C28	1.393826
N11	H48	1.008832
N12	C35	1.151377
C13	H37	1.090768
C13	C14	1.504803
C13	C16	1.506306
C13	H38	1.093867
C14	C15	1.486116
C15	C19	1.391965
C15	C17	1.390891
C16	C20	1.391961
C16	C21	1.390763
C17	C18	1.387837
C17	H39	1.082379
C18	C22	1.388123
C18	C24	1.500730
C19	C23	1.385874
C19	H40	1.083164
C20	C25	1.382643
C20	H41	1.083205
C21	C26	1.383506
C21	H42	1.082691
C22	C23	1.386087
C22	H43	1.081326
C23	H44	1.081416
C25	C27	1.394188
C25	H45	1.081354
C26	H46	1.081262
C26	C27	1.392286
C27	C35	1.428791
C28	C31	1.395104
C28	C30	1.395951
C30	C33	1.381940
C30	H49	1.083804
C31	C34	1.385532
C31	H50	1.077147
C32	C34	1.381934
C32	C33	1.383090
C33	H51	1.081412
C34	H52	1.081730

Total SCF energy

	Value	Units
Total Energy	-1892.93655692	Eh
Nuclear Repulsion	3606.65017958	Eh
Electronic Energy	-5499.58673650	Eh
One Electron Energy	-9766.88263344	Eh
Two Electron Energy	4267.29589694	Eh
Potential Energy	-3778.77931868	Eh
Kinetic Energy	1885.84276176	Eh
Virial Ratio	2.00376160
Dispersion correction	-0.026395322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.32773	-18.48691	0.84082
y	4.91298	-5.17600	-0.26302
z	24.83263	-22.01274	2.81988
μ [Debye]			7.50924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93655692	Eh
Final Single Point Energy	-1892.96295224
Nuclear Repulsion	3606.65017958	Eh
Dispersion correction	-0.026395322	Eh

Report data

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