Metaflumizone_E_CONF95_gas

Title:	Metaflumizone_E_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346620
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_CONF95_gas
F	-1.352868	-4.287916	-2.593565
F	-0.693632	-5.789527	-1.202637
F	0.292358	-3.877573	-1.271458
F	8.349506	1.444584	-0.237503
F	6.697073	2.491783	-1.140244
F	6.757428	0.351136	-1.195044
O	6.450286	1.364745	0.763441
O	0.083890	2.973501	1.399273
N	-1.516604	-0.075415	1.115487
N	-1.325075	1.220005	1.347916
N	0.926825	0.858015	1.080212
N	-6.100477	4.681789	-3.067531
C	-3.903115	0.157367	1.625088
C	-2.671241	-0.611028	1.214955
C	-2.745713	-2.047778	0.882916
C	-4.360145	1.156372	0.587284
C	-1.839819	-2.591211	-0.027732
C	-1.859834	-3.942758	-0.329391
C	-3.682491	-2.895217	1.471026
C	-4.461526	0.791382	-0.753185
C	-4.712927	2.449394	0.959951
C	-2.793585	-4.779019	0.269271
C	-3.701207	-4.246792	1.169120
C	-0.898814	-4.479276	-1.349765
C	-4.909083	1.694463	-1.698227
C	-5.160536	3.363595	0.022026
C	-5.261749	2.987053	-1.313457
C	2.302819	1.062179	0.994283
C	-0.051703	1.779458	1.274963
C	3.096548	-0.079248	0.870093
C	2.918354	2.312719	1.027318
C	5.067376	1.262081	0.799356
C	4.470891	0.014055	0.774485
C	4.297934	2.402703	0.926690
C	-5.723943	3.924701	-2.286254
C	7.043349	1.412348	-0.437576
H	-4.727197	-0.528286	1.823511
H	-3.713104	0.672947	2.572571
H	-1.123363	-1.934616	-0.502140
H	-4.392241	-2.515820	2.194338
H	-4.190468	-0.209689	-1.065249
H	-4.642305	2.749864	1.998759
H	-2.819906	-5.835725	0.043213
H	-4.426286	-4.892268	1.645498
H	-4.986437	1.402469	-2.736493
H	-5.428831	4.367048	0.322222
H	-2.084145	1.887966	1.400201
H	0.608142	-0.096527	1.002909
H	2.635215	-1.059673	0.850487
H	2.333689	3.211985	1.129013
H	5.070413	-0.882283	0.696032
H	4.772407	3.374178	0.961020

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	1.337842
F2	C24	1.334355
F3	C24	1.336813
F4	C36	1.321785
F5	C36	1.333728
F6	C36	1.334796
O7	C32	1.387181
O7	C36	1.340310
O8	C29	1.208130
N9	N10	1.329970
N9	C14	1.276700
N10	C29	1.392762
N10	H47	1.012469
N11	C28	1.393710
N11	H48	1.009299
N11	C29	1.358125
N12	C35	1.151240
C13	H38	1.095286
C13	C14	1.508693
C13	H37	1.090231
C13	C16	1.511266
C14	C15	1.476498
C15	C17	1.394720
C15	C19	1.393406
C16	C21	1.391130
C16	C20	1.392966
C17	C18	1.384947
C17	H39	1.081429
C18	C22	1.389107
C18	C24	1.500858
C19	C23	1.385010
C19	H40	1.082066
C20	C25	1.381654
C20	H41	1.083051
C21	C26	1.384132
C21	H42	1.083694
C22	C23	1.384475
C22	H43	1.080936
C23	H44	1.081349
C25	H45	1.081314
C25	C27	1.393991
C26	H46	1.081211
C26	C27	1.391238
C27	C35	1.427985
C28	C31	1.394211
C28	C30	1.395810
C30	H49	1.083718
C30	C33	1.380820
C31	H50	1.077430
C31	C34	1.386169
C32	C34	1.381765
C32	C33	1.383467
C33	H51	1.081205
C34	H52	1.081696

Total SCF energy

	Value	Units
Total Energy	-1892.93693802	Eh
Nuclear Repulsion	3608.89727696	Eh
Electronic Energy	-5501.83421498	Eh
One Electron Energy	-9771.33242308	Eh
Two Electron Energy	4269.49820810	Eh
Potential Energy	-3778.77423658	Eh
Kinetic Energy	1885.83729856	Eh
Virial Ratio	2.00376471
Dispersion correction	-0.024937499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.79432	41.64893	-2.14539
y	8.93281	-11.01262	-2.07981
z	18.89898	-16.86398	2.03499
μ [Debye]			9.18904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93693802	Eh
Final Single Point Energy	-1892.96187552
Nuclear Repulsion	3608.89727696	Eh
Dispersion correction	-0.024937499	Eh

Report data

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