Metaflumizone_E_CONF82_gas

Title:	Metaflumizone_E_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346625
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_CONF82_gas
F	0.312231	-4.290093	0.506430
F	-0.969350	-5.806307	-0.326894
F	-1.006680	-5.412480	1.785179
F	6.852608	0.978426	2.060457
F	6.864450	2.908741	1.127149
F	8.563549	1.603078	0.911203
O	6.770363	1.094650	-0.160071
O	0.668595	2.751068	-1.975160
N	-1.254313	0.015085	-1.081210
N	-0.899129	1.191949	-1.589295
N	1.281853	0.768487	-0.986382
N	-7.337590	4.463854	2.237327
C	-3.585467	0.344207	-1.801521
C	-2.459772	-0.403397	-1.137589
C	-2.750404	-1.704251	-0.504584
C	-4.378558	1.254281	-0.890510
C	-1.724754	-2.614885	-0.243951
C	-1.995644	-3.824094	0.367863
C	-4.050237	-2.042997	-0.137130
C	-5.630150	1.701979	-1.309194
C	-3.902421	1.664839	0.349462
C	-3.297760	-4.150617	0.736107
C	-4.318313	-3.254930	0.481194
C	-0.906707	-4.831020	0.586387
C	-6.391940	2.534338	-0.513563
C	-4.657238	2.499325	1.156693
C	-5.906681	2.936687	0.729752
C	2.655688	0.921880	-0.795290
C	0.412341	1.653548	-1.538807
C	3.328184	-0.132008	-0.175422
C	3.382178	2.044354	-1.191430
C	5.394843	1.051575	-0.333161
C	4.689183	-0.071709	0.058469
C	4.746506	2.100140	-0.957622
C	-6.696358	3.785324	1.563555
C	7.243943	1.639736	0.969397
H	-3.205821	0.924652	-2.649689
H	-4.262677	-0.381013	-2.257844
H	-0.716082	-2.364125	-0.539998
H	-4.868164	-1.354536	-0.305547
H	-6.017462	1.390557	-2.271717
H	-2.938505	1.325751	0.707034
H	-3.517345	-5.094039	1.217390
H	-5.332412	-3.497177	0.768643
H	-7.363631	2.871294	-0.847617
H	-4.278524	2.808337	2.121163
H	-1.567880	1.860467	-1.949765
H	0.873803	-0.093426	-0.657224
H	2.783366	-1.017065	0.132122
H	2.895392	2.872100	-1.679309
H	5.196033	-0.902335	0.530342
H	5.304807	2.968035	-1.281418

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	1.335966
F2	C24	1.337606
F3	C24	1.336111
F4	C36	1.334498
F5	C36	1.333894
F6	C36	1.321397
O7	C32	1.387037
O7	C36	1.340558
O8	C29	1.208561
N9	N10	1.330156
N9	C14	1.277277
N10	C29	1.391250
N10	H47	1.011970
N11	C28	1.395517
N11	H48	1.008833
N11	C29	1.358145
N12	C35	1.151325
C13	C16	1.512339
C13	H37	1.095644
C13	H38	1.092148
C13	C14	1.505625
C14	C15	1.475596
C15	C17	1.396117
C15	C19	1.392601
C16	C20	1.393633
C16	C21	1.390250
C17	C18	1.381986
C17	H39	1.080714
C18	C22	1.392023
C18	C24	1.499145
C19	C23	1.386712
C19	H40	1.082288
C20	C25	1.380643
C20	H41	1.083257
C21	H42	1.082577
C21	C26	1.384824
C22	H43	1.081617
C22	C23	1.381580
C23	H44	1.081530
C25	H45	1.081349
C25	C27	1.393985
C26	C27	1.390925
C26	H46	1.081256
C27	C35	1.427936
C28	C30	1.395409
C28	C31	1.394512
C30	C33	1.382266
C30	H49	1.083852
C31	C34	1.385341
C31	H50	1.077103
C32	C34	1.381948
C32	C33	1.383148
C33	H51	1.081435
C34	H52	1.081566

Total SCF energy

	Value	Units
Total Energy	-1892.93792942	Eh
Nuclear Repulsion	3574.33539052	Eh
Electronic Energy	-5467.27331994	Eh
One Electron Energy	-9701.94430339	Eh
Two Electron Energy	4234.67098345	Eh
Potential Energy	-3778.76397290	Eh
Kinetic Energy	1885.82604347	Eh
Virial Ratio	2.00377123
Dispersion correction	-0.024825130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.35496	42.51487	-1.84009
y	11.53060	-13.07369	-1.54309
z	-14.02346	12.76646	-1.25699
μ [Debye]			6.88967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93792942	Eh
Final Single Point Energy	-1892.96275455
Nuclear Repulsion	3574.33539052	Eh
Dispersion correction	-0.024825130	Eh

Report data

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