Metaflumizone_E_CONF103_gas

Title:	Metaflumizone_E_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346648
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_E_CONF103_gas
F	-1.302919	-3.735198	-2.535462
F	-1.040074	-5.177515	-0.961935
F	0.240231	-3.448317	-1.066564
F	8.949373	0.363339	-0.109450
F	7.441392	-0.637852	1.061304
F	7.815108	1.451008	1.361639
O	6.891018	0.789454	-0.553260
O	1.068818	3.411705	1.121096
N	-1.095448	0.731114	0.853821
N	-0.644189	1.955395	1.093384
N	1.461429	1.220513	0.542859
N	-8.787624	2.408978	-2.441192
C	-3.387061	1.222247	1.647058
C	-2.299847	0.361745	1.057307
C	-2.620612	-1.036214	0.695848
C	-4.561123	1.459699	0.729054
C	-1.720968	-1.788452	-0.060503
C	-1.987593	-3.105697	-0.383540
C	-3.809590	-1.640927	1.096395
C	-4.391752	1.584939	-0.645745
C	-5.839876	1.589753	1.262676
C	-3.174649	-3.701440	0.029685
C	-4.079404	-2.960194	0.766876
C	-1.018393	-3.870830	-1.235744
C	-5.473577	1.833340	-1.471338
C	-6.929051	1.839442	0.449227
C	-6.748931	1.960989	-0.926420
C	2.833433	1.184374	0.296518
C	0.699696	2.278301	0.922486
C	3.680079	2.287219	0.395744
C	3.368987	-0.048751	-0.078838
C	5.548095	0.911676	-0.229175
C	5.033122	2.142031	0.132489
C	4.718204	-0.189644	-0.339145
C	-7.873883	2.208674	-1.770271
C	7.751234	0.496512	0.431670
H	-3.737666	0.755007	2.571974
H	-3.000012	2.192528	1.967928
H	-0.807024	-1.321281	-0.396909
H	-4.543967	-1.095293	1.672447
H	-3.407424	1.480037	-1.084971
H	-5.988957	1.494472	2.331544
H	-3.397014	-4.730038	-0.218311
H	-5.006881	-3.412408	1.090122
H	-5.332895	1.924783	-2.539540
H	-7.918581	1.936619	0.874162
H	-1.233724	2.720198	1.394302
H	0.965484	0.347769	0.444563
H	3.294996	3.253730	0.675611
H	2.724155	-0.915397	-0.170464
H	5.682772	3.004306	0.198181
H	5.115817	-1.149389	-0.639486

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	1.337392
F2	C24	1.335240
F3	C24	1.338385
F4	C36	1.321394
F5	C36	1.333875
F6	C36	1.334161
O7	C32	1.386871
O7	C36	1.340102
O8	C29	1.208429
N9	N10	1.326608
N9	C14	1.276094
N10	H47	1.011448
N10	C29	1.392660
N11	C29	1.357671
N11	C28	1.394412
N11	H48	1.008616
N12	C35	1.151164
C13	C16	1.509151
C13	H37	1.093941
C13	C14	1.506753
C13	H38	1.092799
C14	C15	1.479132
C15	C17	1.395453
C15	C19	1.392761
C16	C20	1.390843
C16	C21	1.391717
C17	C18	1.382236
C17	H39	1.080144
C18	C22	1.390959
C18	C24	1.500343
C19	C23	1.386307
C19	H40	1.081139
C20	C25	1.383348
C20	H41	1.082971
C21	H42	1.083412
C21	C26	1.382153
C22	C23	1.382562
C22	H43	1.081185
C23	H44	1.081295
C25	H45	1.081300
C25	C27	1.392752
C26	H46	1.081288
C26	C27	1.392703
C27	C35	1.427918
C28	C30	1.393887
C28	C31	1.395818
C30	C33	1.386040
C30	H49	1.077385
C31	H50	1.084103
C31	C34	1.381303
C32	C33	1.381945
C32	C34	1.383372
C33	H51	1.081609
C34	H52	1.081393

Total SCF energy

	Value	Units
Total Energy	-1892.93559834	Eh
Nuclear Repulsion	3587.71831529	Eh
Electronic Energy	-5480.65391363	Eh
One Electron Energy	-9728.76031440	Eh
Two Electron Energy	4248.10640077	Eh
Potential Energy	-3778.76825782	Eh
Kinetic Energy	1885.83265948	Eh
Virial Ratio	2.00376647
Dispersion correction	-0.025047460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.46578	43.96378	-1.50200
y	16.35646	-17.02643	-0.66997
z	9.59934	-7.99282	1.60651
μ [Debye]			5.84379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93559834	Eh
Final Single Point Energy	-1892.9606458
Nuclear Repulsion	3587.71831529	Eh
Dispersion correction	-0.025047460	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License