Metaflumizone_E_CONF99_gas

Title:	Metaflumizone_E_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346618
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_CONF99_gas
F	-3.981820	-6.137900	1.400810
F	-5.184116	-4.866620	0.145990
F	-4.486495	-4.145240	2.046005
F	7.004821	1.905892	1.826436
F	6.622263	3.868351	1.061624
F	8.549816	2.957267	0.753904
O	6.889590	2.192878	-0.378397
O	0.527957	2.688103	-1.974591
N	-0.750563	-0.446515	-1.268197
N	-0.678343	0.817670	-1.674656
N	1.572050	0.793748	-1.197280
N	-5.446116	4.466296	2.666939
C	-3.175089	-0.414309	-1.618765
C	-1.870347	-1.059255	-1.225338
C	-1.842226	-2.459794	-0.767235
C	-3.646743	0.667295	-0.673639
C	-2.947545	-3.024775	-0.142714
C	-2.912646	-4.335101	0.320092
C	-0.696677	-3.243204	-0.929613
C	-4.386945	1.742029	-1.159281
C	-3.376477	0.602104	0.690269
C	-1.772447	-5.101825	0.155592
C	-0.666215	-4.545603	-0.474218
C	-4.140763	-4.881509	0.983487
C	-4.853837	2.727170	-0.308507
C	-3.838599	1.580314	1.551165
C	-4.581202	2.648533	1.054807
C	2.889195	1.212388	-1.012542
C	0.516015	1.529461	-1.632940
C	3.777467	0.280625	-0.473811
C	3.361416	2.484102	-1.335964
C	5.551515	1.874270	-0.557325
C	5.101077	0.604705	-0.244096
C	4.688790	2.805584	-1.103587
C	-5.058847	3.657770	1.944925
C	7.250327	2.722407	0.799987
H	-3.073997	0.000908	-2.628299
H	-3.951970	-1.175085	-1.714085
H	-3.844227	-2.435124	0.007017
H	0.164626	-2.826043	-1.432723
H	-4.604435	1.811438	-2.218403
H	-2.791168	-0.215523	1.092252
H	-1.734224	-6.123793	0.504677
H	0.223497	-5.143887	-0.615893
H	-5.425138	3.558538	-0.697793
H	-3.621544	1.521120	2.608746
H	-1.497477	1.382155	-1.863155
H	1.355700	-0.153800	-0.926361
H	3.430618	-0.715058	-0.222938
H	2.704246	3.224164	-1.760883
H	5.777288	-0.132614	0.166319
H	5.049787	3.790916	-1.365732

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	1.333394
F2	C24	1.337987
F3	C24	1.338121
F4	C36	1.334379
F5	C36	1.332706
F6	C36	1.321346
O7	C32	1.387073
O7	C36	1.341313
O8	C29	1.208023
N9	N10	1.329883
N9	C14	1.277186
N10	H47	1.012500
N10	C29	1.390999
N11	C28	1.394367
N11	H48	1.008985
N11	C29	1.358780
N12	C35	1.151085
C13	H38	1.091517
C13	C14	1.507678
C13	C16	1.511816
C13	H37	1.096259
C14	C15	1.473824
C15	C17	1.389590
C15	C19	1.397276
C16	C21	1.391955
C16	C20	1.392408
C17	H39	1.083580
C17	C18	1.390094
C18	C22	1.383828
C18	C24	1.498975
C19	H40	1.081196
C19	C23	1.380056
C20	C25	1.382862
C20	H41	1.083448
C21	H42	1.082909
C21	C26	1.382604
C22	H43	1.080620
C22	C23	1.389170
C23	H44	1.081482
C25	H45	1.081250
C25	C27	1.392530
C26	C27	1.392452
C26	H46	1.081247
C27	C35	1.427941
C28	C31	1.394579
C28	C30	1.395507
C30	C33	1.381934
C30	H49	1.083802
C31	C34	1.385378
C31	H50	1.077089
C32	C34	1.382043
C32	C33	1.383041
C33	H51	1.081361
C34	H52	1.081627

Total SCF energy

	Value	Units
Total Energy	-1892.93772197	Eh
Nuclear Repulsion	3570.57450599	Eh
Electronic Energy	-5463.51222796	Eh
One Electron Energy	-9694.43515670	Eh
Two Electron Energy	4230.92292873	Eh
Potential Energy	-3778.78397441	Eh
Kinetic Energy	1885.84625244	Eh
Virial Ratio	2.00376036
Dispersion correction	-0.025045131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.82396	18.40954	-0.41442
y	2.48828	-4.86588	-2.37760
z	-17.01719	15.46834	-1.54886
μ [Debye]			7.28911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93772197	Eh
Final Single Point Energy	-1892.9627671
Nuclear Repulsion	3570.57450599	Eh
Dispersion correction	-0.025045131	Eh

Report data

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