Metaflumizone_Z_CONF80_gas

Title:	Metaflumizone_Z_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346509
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_CONF80_gas
F	5.723782	-3.388291	-0.705764
F	5.541533	-1.414494	-1.550326
F	3.942627	-2.831798	-1.776530
F	-8.241912	-1.778502	0.078634
F	-9.620301	-0.301821	-0.667042
F	-8.350104	0.145237	1.014866
O	-7.526154	0.002745	-1.047372
O	-1.487346	-2.373279	-0.181208
N	0.384547	0.326591	0.922689
N	0.050632	-0.909312	0.541748
N	-2.096248	-0.182021	0.139159
N	6.943794	4.423743	-2.225286
C	1.898687	1.978755	1.750484
C	1.563269	0.574503	1.335927
C	2.645494	-0.439644	1.417990
C	3.008673	2.538067	0.898456
C	3.244825	-0.928554	0.263850
C	4.249363	-1.885887	0.347052
C	3.067051	-0.911909	2.658636
C	2.766354	2.845827	-0.437878
C	4.289053	2.716330	1.407729
C	4.664178	-2.351478	1.585343
C	4.070343	-1.860979	2.739177
C	4.871539	-2.386478	-0.924506
C	3.775816	3.329989	-1.247579
C	5.310322	3.199520	0.608263
C	5.055820	3.509738	-0.724334
C	-3.456701	-0.205448	-0.167038
C	-1.232594	-1.234963	0.135166
C	-4.201610	0.931235	0.149601
C	-4.099037	-1.279142	-0.784301
C	-6.179668	-0.080355	-0.723023
C	-5.555193	0.997746	-0.123486
C	-5.455246	-1.209509	-1.056090
C	6.102809	4.012991	-1.554823
C	-8.411267	-0.478039	-0.163193
H	1.000505	2.592824	1.666658
H	2.202420	1.992235	2.801551
H	2.925693	-0.550490	-0.700175
H	2.599422	-0.542538	3.562972
H	1.773614	2.704531	-0.848128
H	4.493743	2.473030	2.442699
H	5.443943	-3.095566	1.663412
H	4.390472	-2.228043	3.704681
H	3.579662	3.571404	-2.283181
H	6.303691	3.336547	1.012874
H	0.703373	-1.682544	0.591801
H	-1.719136	0.691076	0.475327
H	-3.721062	1.778217	0.625220
H	-3.552869	-2.168386	-1.050590
H	-6.116389	1.888928	0.122334
H	-5.940726	-2.042862	-1.545611

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	1.333340
F2	C24	1.336150
F3	C24	1.336837
F4	C36	1.333554
F5	C36	1.321620
F6	C36	1.334180
O7	C32	1.387491
O7	C36	1.340280
O8	C29	1.208617
N9	C14	1.273425
N9	N10	1.335691
N10	C29	1.384928
N10	H47	1.013146
N11	C28	1.394682
N11	C29	1.361837
N11	H48	1.008722
N12	C35	1.151301
C13	H38	1.094156
C13	H37	1.091255
C13	C14	1.502094
C13	C16	1.506934
C14	C15	1.485409
C15	C19	1.392820
C15	C17	1.389341
C16	C21	1.389428
C16	C20	1.392560
C17	C18	1.390146
C17	H39	1.083569
C18	C22	1.386438
C18	C24	1.501517
C19	H40	1.083021
C19	C23	1.383407
C20	C25	1.381681
C20	H41	1.083422
C21	C26	1.384055
C21	H42	1.082708
C22	H43	1.080646
C22	C23	1.387286
C23	H44	1.081396
C25	C27	1.394455
C25	H45	1.081309
C26	H46	1.081327
C26	C27	1.391697
C27	C35	1.427992
C28	C31	1.395144
C28	C30	1.395420
C30	H49	1.083752
C30	C33	1.382457
C31	H50	1.077016
C31	C34	1.384926
C32	C33	1.382648
C32	C34	1.382284
C33	H51	1.081468
C34	H52	1.081572

Total SCF energy

	Value	Units
Total Energy	-1892.93695827	Eh
Nuclear Repulsion	3583.83721567	Eh
Electronic Energy	-5476.77417394	Eh
One Electron Energy	-9721.28550559	Eh
Two Electron Energy	4244.51133165	Eh
Potential Energy	-3778.78713006	Eh
Kinetic Energy	1885.85017179	Eh
Virial Ratio	2.00375787
Dispersion correction	-0.025605140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.58194	-22.85853	0.72342
y	17.46228	-16.97919	0.48309
z	14.72500	-12.25523	2.46977
μ [Debye]			6.65565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93695827	Eh
Final Single Point Energy	-1892.96256341
Nuclear Repulsion	3583.83721567	Eh
Dispersion correction	-0.025605140	Eh

Report data

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