Metaflumizone_E_CONF66_gas

Title:	Metaflumizone_E_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346631
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_CONF66_gas
F	-0.842497	-6.261382	1.133464
F	0.408175	-4.707700	0.319168
F	-0.828867	-5.883446	-0.985620
F	6.374022	3.235775	1.092206
F	8.134319	2.009321	0.897211
F	6.438741	1.304802	2.022501
O	6.380262	1.423873	-0.199420
O	0.128552	2.506927	-1.958423
N	-1.516740	-0.344214	-0.902715
N	-1.291057	0.830184	-1.485191
N	0.933802	0.606384	-0.945821
N	-5.606327	5.803836	1.702960
C	-3.915455	-0.121268	-1.359639
C	-2.697136	-0.822574	-0.814731
C	-2.831196	-2.142650	-0.171943
C	-4.264556	1.178478	-0.672620
C	-1.793307	-3.068561	-0.243533
C	-1.904977	-4.304853	0.371625
C	-3.983623	-2.485830	0.533180
C	-4.012277	1.374749	0.682114
C	-4.870148	2.202503	-1.396501
C	-3.056341	-4.636596	1.074296
C	-4.090188	-3.718725	1.154369
C	-0.788774	-5.294853	0.214828
C	-4.357300	2.562419	1.301305
C	-5.220865	3.393755	-0.788813
C	-4.964918	3.578357	0.567622
C	2.291248	0.881347	-0.783390
C	-0.022022	1.403884	-1.489001
C	2.903401	2.072629	-1.171463
C	3.068520	-0.115863	-0.192639
C	5.012419	1.258117	-0.358502
C	4.260275	2.252140	-0.955156
C	4.420793	0.067455	0.022876
C	-5.318055	4.809700	1.198992
C	6.813626	1.985706	0.938122
H	-3.758737	0.065578	-2.428647
H	-4.775516	-0.792100	-1.319670
H	-0.903653	-2.812086	-0.803002
H	-4.802487	-1.782364	0.622040
H	-3.527957	0.599844	1.263519
H	-5.069381	2.068936	-2.453001
H	-3.154854	-5.598417	1.557442
H	-4.985763	-3.966468	1.707452
H	-4.150961	2.707625	2.352745
H	-5.686079	4.183205	-1.362795
H	-2.036522	1.456880	-1.763052
H	0.605119	-0.276731	-0.584626
H	2.333375	2.858746	-1.637788
H	2.612504	-1.052277	0.106809
H	4.730339	3.174115	-1.269609
H	5.010369	-0.719451	0.472967

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	1.334525
F2	C24	1.337282
F3	C24	1.337582
F4	C36	1.334041
F5	C36	1.321538
F6	C36	1.334184
O7	C32	1.387003
O7	C36	1.340695
O8	C29	1.208194
N9	N10	1.330196
N9	C14	1.276677
N10	C29	1.392694
N10	H47	1.012755
N11	C28	1.394506
N11	H48	1.009151
N11	C29	1.358179
N12	C35	1.151256
C13	H37	1.096472
C13	H38	1.091475
C13	C14	1.507666
C13	C16	1.511028
C14	C15	1.474364
C15	C17	1.392713
C15	C19	1.393936
C16	C21	1.392614
C16	C20	1.391931
C17	C18	1.385391
C17	H39	1.081790
C18	C22	1.389042
C18	C24	1.500198
C19	C23	1.384652
C19	H40	1.083189
C20	H41	1.083086
C20	C25	1.383112
C21	C26	1.382522
C21	H42	1.083386
C22	H43	1.080849
C22	C23	1.384824
C23	H44	1.081357
C25	C27	1.392703
C25	H45	1.081289
C26	C27	1.392660
C26	H46	1.081254
C27	C35	1.428124
C28	C30	1.394448
C28	C31	1.395552
C30	C33	1.385684
C30	H49	1.077204
C31	C34	1.381555
C31	H50	1.083739
C32	C33	1.381955
C32	C34	1.383165
C33	H51	1.081609
C34	H52	1.081389

Total SCF energy

	Value	Units
Total Energy	-1892.93776837	Eh
Nuclear Repulsion	3595.08309151	Eh
Electronic Energy	-5488.02085988	Eh
One Electron Energy	-9743.63440178	Eh
Two Electron Energy	4255.61354190	Eh
Potential Energy	-3778.77360616	Eh
Kinetic Energy	1885.83583779	Eh
Virial Ratio	2.00376593
Dispersion correction	-0.025029367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.91443	41.58124	-2.33319
y	9.90722	-12.02978	-2.12255
z	-9.27593	8.70498	-0.57095
μ [Debye]			8.14763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93776837	Eh
Final Single Point Energy	-1892.96279774
Nuclear Repulsion	3595.08309151	Eh
Dispersion correction	-0.025029367	Eh

Report data

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