Metaflumizone_Z_CONF66_gas

Title:	Metaflumizone_Z_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346520
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_CONF66_gas
F	6.219677	-0.436243	-0.676845
F	5.129205	-1.798181	-1.931325
F	6.588022	-2.554177	-0.537668
F	-8.450621	0.461476	1.024486
F	-8.461661	-1.468395	0.092665
F	-9.737065	0.093564	-0.662953
O	-7.624068	0.260763	-1.030953
O	-1.702005	-2.504001	-0.355611
N	0.274000	0.032997	0.935495
N	-0.108370	-1.167283	0.490780
N	-2.228640	-0.332363	0.180404
N	6.591614	4.064832	-2.560774
C	1.857108	1.612287	1.768611
C	1.479444	0.235327	1.289906
C	2.541294	-0.804886	1.277478
C	2.892247	2.231676	0.867019
C	3.535410	-0.794850	0.307180
C	4.560596	-1.732245	0.342339
C	2.567710	-1.786669	2.267451
C	2.525991	2.680564	-0.399498
C	4.230279	2.286084	1.239235
C	4.583972	-2.703034	1.330969
C	3.579423	-2.731011	2.287995
C	5.632771	-1.638330	-0.703880
C	3.474284	3.163673	-1.280763
C	5.191789	2.761027	0.364454
C	4.816144	3.199008	-0.902141
C	-3.584168	-0.255699	-0.136720
C	-1.404779	-1.410475	0.065061
C	-4.247767	0.925970	0.197325
C	-4.298907	-1.269718	-0.774869
C	-6.288422	0.075762	-0.702118
C	-5.591419	1.095097	-0.079775
C	-5.645200	-1.096654	-1.051519
C	5.801525	3.679167	-1.817457
C	-8.544545	-0.160108	-0.152280
H	0.955943	2.226629	1.800810
H	2.246854	1.548157	2.788315
H	3.510492	-0.047642	-0.475480
H	1.795986	-1.803644	3.027283
H	1.487379	2.635915	-0.703821
H	4.529815	1.932609	2.217686
H	5.375389	-3.438377	1.366423
H	3.592632	-3.490209	3.057943
H	3.183895	3.507952	-2.263921
H	6.232457	2.785683	0.656769
H	0.545681	-1.932989	0.378861
H	-1.806281	0.495736	0.572408
H	-3.709470	1.728397	0.688039
H	-3.816029	-2.190834	-1.054907
H	-6.087773	2.020286	0.179419
H	-6.187204	-1.883489	-1.558202

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	1.337985
F2	C24	1.336320
F3	C24	1.333757
F4	C36	1.334154
F5	C36	1.333598
F6	C36	1.321832
O7	C32	1.387915
O7	C36	1.340327
O8	C29	1.208763
N9	C14	1.272651
N9	N10	1.335908
N10	H47	1.013220
N10	C29	1.386021
N11	C28	1.394239
N11	C29	1.361755
N11	H48	1.008862
N12	C35	1.151303
C13	C16	1.505996
C13	H38	1.093531
C13	H37	1.091124
C13	C14	1.505924
C14	C15	1.486514
C15	C19	1.394504
C15	C17	1.389189
C16	C21	1.389905
C16	C20	1.392734
C17	H39	1.082357
C17	C18	1.389587
C18	C24	1.500984
C18	C22	1.385773
C19	C23	1.384112
C19	H40	1.083139
C20	C25	1.381768
C20	H41	1.083199
C21	C26	1.383949
C21	H42	1.082605
C22	H43	1.080892
C22	C23	1.387732
C23	H44	1.081377
C25	C27	1.394701
C25	H45	1.081413
C26	H46	1.081224
C26	C27	1.391833
C27	C35	1.428052
C28	C31	1.395106
C28	C30	1.395812
C30	H49	1.083722
C30	C33	1.382313
C31	H50	1.077055
C31	C34	1.385277
C32	C33	1.382812
C32	C34	1.382163
C33	H51	1.081445
C34	H52	1.081483

Total SCF energy

	Value	Units
Total Energy	-1892.93598823	Eh
Nuclear Repulsion	3602.90742049	Eh
Electronic Energy	-5495.84340872	Eh
One Electron Energy	-9759.40312811	Eh
Two Electron Energy	4263.55971939	Eh
Potential Energy	-3778.78256429	Eh
Kinetic Energy	1885.84657605	Eh
Virial Ratio	2.00375927
Dispersion correction	-0.026623404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13579	-18.51736	0.61843
y	9.34675	-9.32918	0.01757
z	12.64722	-10.22896	2.41826
μ [Debye]			6.34470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93598823	Eh
Final Single Point Energy	-1892.96261164
Nuclear Repulsion	3602.90742049	Eh
Dispersion correction	-0.026623404	Eh

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