Metaflumizone_Z_CONF53_gas

Title:	Metaflumizone_Z_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346523
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_CONF53_gas
F	4.888577	-3.955043	0.753968
F	6.264476	-2.336637	1.072713
F	6.376109	-3.496619	-0.738495
F	-8.275813	-0.152039	1.674059
F	-8.494682	-1.587589	0.097284
F	-9.808271	0.118197	0.184563
O	-7.767422	0.453929	-0.405810
O	-1.775833	-1.822473	-1.849563
N	0.325576	-0.099049	0.300782
N	-0.092702	-0.874307	-0.705208
N	-2.259542	-0.277346	-0.219619
N	6.465826	5.629707	-0.416819
C	1.987654	0.872658	1.714015
C	1.569366	0.029467	0.540457
C	2.650667	-0.564566	-0.284655
C	2.966844	1.937249	1.294734
C	3.531280	-1.489219	0.258550
C	4.574576	-1.998165	-0.504851
C	2.827328	-0.149987	-1.604367
C	2.530416	3.036580	0.560551
C	4.321245	1.816693	1.581118
C	4.743815	-1.583815	-1.816997
C	3.866324	-0.658500	-2.362389
C	5.531008	-2.956323	0.139595
C	3.423579	3.995268	0.121085
C	5.227338	2.767744	1.147353
C	4.780451	3.861959	0.412216
C	-3.646073	-0.161351	-0.303384
C	-1.439201	-1.048901	-0.983821
C	-4.446198	-0.902279	-1.173485
C	-4.253292	0.770323	0.540101
C	-6.401406	0.218704	-0.341075
C	-5.817730	-0.705770	-1.186255
C	-5.621565	0.961848	0.526319
C	5.712604	4.842449	-0.044382
C	-8.564509	-0.285440	0.378026
H	1.096044	1.311944	2.164054
H	2.446702	0.236921	2.477602
H	3.396909	-1.815589	1.283039
H	2.158650	0.587277	-2.030332
H	1.477832	3.141331	0.326643
H	4.678009	0.964430	2.145661
H	5.554055	-1.969344	-2.419301
H	4.001397	-0.327635	-3.382889
H	3.076746	4.847188	-0.447540
H	6.279508	2.663342	1.373648
H	0.543050	-1.468606	-1.223896
H	-1.797142	0.297027	0.468944
H	-4.009063	-1.626632	-1.839986
H	-3.648572	1.360159	1.218970
H	-6.428493	-1.273695	-1.874958
H	-6.073739	1.697190	1.177535

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	1.337017
F2	C24	1.338916
F3	C24	1.333101
F4	C36	1.334482
F5	C36	1.333898
F6	C36	1.321853
O7	C32	1.387631
O7	C36	1.340303
O8	C29	1.208819
N9	C14	1.273175
N9	N10	1.337160
N10	C29	1.386062
N10	H47	1.013119
N11	C29	1.360978
N11	C28	1.393894
N11	H48	1.008879
N12	C35	1.151446
C13	H37	1.091089
C13	C14	1.504385
C13	C16	1.505976
C13	H38	1.094510
C14	C15	1.484216
C15	C19	1.394534
C15	C17	1.387636
C16	C21	1.389587
C16	C20	1.392129
C17	H39	1.083582
C17	C18	1.389343
C18	C22	1.386382
C18	C24	1.499380
C19	H40	1.082652
C19	C23	1.383002
C20	C25	1.382011
C20	H41	1.083337
C21	C26	1.383349
C21	H42	1.082747
C22	H43	1.080690
C22	C23	1.386957
C23	H44	1.081266
C25	C27	1.394141
C25	H45	1.081386
C26	H46	1.081282
C26	C27	1.391920
C27	C35	1.427849
C28	C30	1.395081
C28	C31	1.395779
C30	H49	1.077032
C30	C33	1.385597
C31	H50	1.083723
C31	C34	1.381681
C32	C34	1.383036
C32	C33	1.381904
C33	H51	1.081611
C34	H52	1.081329

Total SCF energy

	Value	Units
Total Energy	-1892.93702928	Eh
Nuclear Repulsion	3553.05654783	Eh
Electronic Energy	-5445.99357711	Eh
One Electron Energy	-9659.40593113	Eh
Two Electron Energy	4213.41235403	Eh
Potential Energy	-3778.79141636	Eh
Kinetic Energy	1885.85438708	Eh
Virial Ratio	2.00375567
Dispersion correction	-0.025749425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39484	-19.62150	0.77334
y	18.99036	-19.06548	-0.07512
z	-3.21616	3.81845	0.60229
μ [Debye]			2.49879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93702928	Eh
Final Single Point Energy	-1892.96277871
Nuclear Repulsion	3553.05654783	Eh
Dispersion correction	-0.025749425	Eh

Report data

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