Metaflumizone_Z_CONF52_gas

Title:	Metaflumizone_Z_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346524
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_CONF52_gas
F	5.052642	-3.874977	-1.101586
F	6.568454	-3.398597	0.353223
F	6.286153	-2.133953	-1.364308
F	-9.801450	0.081053	-0.106390
F	-8.264456	1.587878	-0.162795
F	-8.326712	0.191873	1.460658
O	-7.798673	-0.548372	-0.570074
O	-1.797991	-2.166572	1.541025
N	0.328052	-0.203129	-0.361228
N	-0.102709	-1.068616	0.560913
N	-2.264919	-0.575531	-0.049257
N	6.213959	5.711239	0.936955
C	1.984863	0.942668	-1.634789
C	1.573275	-0.021833	-0.557055
C	2.656576	-0.672969	0.220708
C	2.911765	2.001738	-1.098109
C	3.601484	-1.462544	-0.420518
C	4.641854	-2.040179	0.296874
C	2.769526	-0.459672	1.594576
C	2.439615	2.943193	-0.187080
C	4.250706	2.037196	-1.466477
C	4.744889	-1.828930	1.662936
C	3.805350	-1.036762	2.307069
C	5.645009	-2.869777	-0.448444
C	3.282264	3.902192	0.341019
C	5.106493	2.992220	-0.946573
C	4.623815	3.929332	-0.037978
C	-3.656726	-0.605747	-0.118639
C	-1.452739	-1.332568	0.737201
C	-4.261750	0.239985	-1.049569
C	-4.464271	-1.423530	0.672244
C	-6.422616	-0.532449	-0.396543
C	-5.635971	0.281106	-1.191339
C	-5.840829	-1.379488	0.527358
C	5.502562	4.916707	0.502717
C	-8.526723	0.317040	0.148871
H	2.481318	0.401680	-2.446377
H	1.085630	1.390847	-2.060834
H	3.517950	-1.631943	-1.487594
H	2.053992	0.175176	2.102690
H	1.398644	2.924720	0.112762
H	4.635173	1.306826	-2.167280
H	5.550676	-2.269893	2.232308
H	3.888800	-0.863824	3.371226
H	2.907658	4.632297	1.045225
H	6.146796	3.012001	-1.240781
H	0.530708	-1.677791	1.064731
H	-1.792404	0.056284	-0.678043
H	-3.651144	0.877291	-1.678369
H	-4.029061	-2.092313	1.395546
H	-6.086383	0.932919	-1.927286
H	-6.460168	-2.025575	1.134857

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	1.337131
F2	C24	1.332318
F3	C24	1.338398
F4	C36	1.321279
F5	C36	1.334522
F6	C36	1.332838
O7	C32	1.387047
O7	C36	1.340103
O8	C29	1.208675
N9	C14	1.273498
N9	N10	1.336027
N10	C29	1.386841
N10	H47	1.012988
N11	C28	1.393863
N11	C29	1.360609
N11	H48	1.008877
N12	C35	1.151490
C13	C14	1.503721
C13	H38	1.091329
C13	C16	1.506254
C13	H37	1.094445
C14	C15	1.484060
C15	C19	1.394907
C15	C17	1.388327
C16	C20	1.392565
C16	C21	1.389142
C17	C18	1.389490
C17	H39	1.083663
C18	C22	1.386134
C18	C24	1.500017
C19	H40	1.083144
C19	C23	1.383333
C20	C25	1.381530
C20	H41	1.083451
C21	H42	1.082765
C21	C26	1.383742
C22	H43	1.080706
C22	C23	1.387505
C23	H44	1.081342
C25	C27	1.394322
C25	H45	1.081337
C26	H46	1.081286
C26	C27	1.391654
C27	C35	1.428096
C28	C31	1.395132
C28	C30	1.395689
C30	H49	1.083692
C30	C33	1.382126
C31	H50	1.076961
C31	C34	1.384862
C32	C34	1.381863
C32	C33	1.382889
C33	H51	1.081364
C34	H52	1.081695

Total SCF energy

	Value	Units
Total Energy	-1892.93747623	Eh
Nuclear Repulsion	3549.79536315	Eh
Electronic Energy	-5442.73283939	Eh
One Electron Energy	-9652.88864037	Eh
Two Electron Energy	4210.15580099	Eh
Potential Energy	-3778.79689079	Eh
Kinetic Energy	1885.85941456	Eh
Virial Ratio	2.00375323
Dispersion correction	-0.025531300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40183	-18.60712	0.79471
y	12.20458	-12.53858	-0.33400
z	-0.38112	-0.39010	-0.77122
μ [Debye]			2.94004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93747623	Eh
Final Single Point Energy	-1892.96300753
Nuclear Repulsion	3549.79536315	Eh
Dispersion correction	-0.025531300	Eh

Report data

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