Metaflumizone_Z_CONF68_gas

Title:	Metaflumizone_Z_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346519
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_CONF68_gas
F	6.575437	-2.479168	-0.782027
F	6.157502	-0.369090	-0.879243
F	5.086591	-1.731892	-2.149143
F	-9.808380	0.049011	-0.531401
F	-8.522973	0.507055	1.134097
F	-8.503908	-1.460161	0.281800
O	-7.700842	0.234896	-0.915417
O	-1.757209	-2.534345	-0.456080
N	0.241686	-0.017881	0.839805
N	-0.142589	-1.204266	0.361183
N	-2.280923	-0.383424	0.161928
N	6.971503	4.207746	-1.938538
C	1.817035	1.533346	1.734498
C	1.451058	0.179811	1.183378
C	2.519066	-0.852094	1.120163
C	2.938991	2.172508	0.960639
C	3.504537	-0.793793	0.142604
C	4.537081	-1.723175	0.129492
C	2.562719	-1.872290	2.069607
C	2.690612	2.757959	-0.278082
C	4.246438	2.124397	1.430376
C	4.577107	-2.733063	1.077893
C	3.582209	-2.808339	2.042181
C	5.597692	-1.583001	-0.923344
C	3.723171	3.283105	-1.032800
C	5.290232	2.639552	0.683331
C	5.031020	3.223057	-0.553594
C	-3.644921	-0.302788	-0.114326
C	-1.452896	-1.449192	-0.018916
C	-4.382697	-1.316331	-0.726599
C	-4.293422	0.882775	0.235581
C	-6.360917	0.042953	-0.609918
C	-5.734299	-1.135496	-0.969067
C	-5.642985	1.059314	-0.006889
C	6.103842	3.765898	-1.324295
C	-8.610406	-0.164629	-0.015988
H	0.926494	2.163373	1.717190
H	2.115250	1.422261	2.781407
H	3.466882	-0.013221	-0.606380
H	1.798819	-1.927188	2.835635
H	1.677635	2.795857	-0.660029
H	4.455746	1.663980	2.387688
H	5.374847	-3.462342	1.076826
H	3.608986	-3.598068	2.780361
H	3.522534	3.739056	-1.992673
H	6.304751	2.588952	1.053425
H	0.510697	-1.965562	0.219277
H	-1.847889	0.439266	0.553781
H	-3.912832	-2.241614	-1.014914
H	-3.737524	1.684144	0.708252
H	-6.294901	-1.920976	-1.457444
H	-6.126525	1.988619	0.261763

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	1.333818
F2	C24	1.337502
F3	C24	1.336404
F4	C36	1.321527
F5	C36	1.334728
F6	C36	1.333575
O7	C32	1.387649
O7	C36	1.340112
O8	C29	1.208832
N9	C14	1.272676
N9	N10	1.335760
N10	C29	1.386134
N10	H47	1.013159
N11	C29	1.361688
N11	C28	1.394026
N11	H48	1.008903
N12	C35	1.151243
C13	C16	1.505381
C13	H38	1.094208
C13	H37	1.091007
C13	C14	1.506562
C14	C15	1.486427
C15	C19	1.394328
C15	C17	1.389307
C16	C21	1.390103
C16	C20	1.392435
C17	H39	1.082445
C17	C18	1.389270
C18	C24	1.501002
C18	C22	1.385980
C19	C23	1.384305
C19	H40	1.083216
C20	C25	1.382590
C20	H41	1.083255
C21	C26	1.383100
C21	H42	1.082700
C22	H43	1.080851
C22	C23	1.387566
C23	H44	1.081341
C25	C27	1.394171
C25	H45	1.081435
C26	H46	1.081101
C26	C27	1.391996
C27	C35	1.428147
C28	C30	1.395156
C28	C31	1.395904
C30	H49	1.077055
C30	C33	1.385034
C31	C34	1.382490
C31	H50	1.083805
C32	C34	1.382773
C32	C33	1.382165
C33	H51	1.081557
C34	H52	1.081477

Total SCF energy

	Value	Units
Total Energy	-1892.93582096	Eh
Nuclear Repulsion	3597.34773835	Eh
Electronic Energy	-5490.28355931	Eh
One Electron Energy	-9748.28349645	Eh
Two Electron Energy	4257.99993715	Eh
Potential Energy	-3778.78200299	Eh
Kinetic Energy	1885.84618203	Eh
Virial Ratio	2.00375939
Dispersion correction	-0.026636173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40227	-18.86901	0.53327
y	8.54668	-8.64905	-0.10236
z	12.67292	-10.46078	2.21214
μ [Debye]			5.78972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93582096	Eh
Final Single Point Energy	-1892.96245713
Nuclear Repulsion	3597.34773835	Eh
Dispersion correction	-0.026636173	Eh

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