Metaflumizone_Z_CONF50_gas

Title:	Metaflumizone_Z_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346526
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_CONF50_gas
F	7.016324	-4.429588	-0.949626
F	6.722063	-2.530253	-1.926563
F	5.383985	-4.161835	-2.324085
F	-8.329036	1.945020	-0.567732
F	-7.292357	0.148494	-1.146424
F	-6.509627	2.061055	-1.716669
O	-6.482061	1.490124	0.433962
O	-1.324673	-2.569654	0.979453
N	1.362378	-0.456121	0.514482
N	0.679904	-1.569166	0.768546
N	-1.225884	-0.292683	0.672602
N	-1.614849	5.743684	0.011593
C	3.261927	0.911095	0.093875
C	2.627323	-0.425092	0.402082
C	3.518086	-1.595468	0.589295
C	2.253154	2.020801	0.053016
C	4.370829	-2.016880	-0.423956
C	5.204075	-3.112514	-0.232585
C	3.519298	-2.279830	1.805248
C	1.540770	2.290832	-1.111250
C	1.961960	2.750723	1.200188
C	5.192007	-3.792320	0.976546
C	4.349884	-3.369830	1.993860
C	6.089064	-3.562761	-1.359530
C	0.554584	3.259520	-1.133139
C	0.977963	3.722922	1.195594
C	0.264765	3.977503	0.026497
C	-2.567224	0.082419	0.626305
C	-0.710327	-1.542053	0.814875
C	-3.636064	-0.792532	0.816741
C	-2.832605	1.430165	0.377874
C	-5.178894	1.015891	0.472002
C	-4.935307	-0.318020	0.738551
C	-4.129298	1.899668	0.297748
C	-0.769545	4.961812	0.020071
C	-7.133103	1.408503	-0.734299
H	4.030178	1.115961	0.845427
H	3.798920	0.847243	-0.858628
H	4.376122	-1.489278	-1.369921
H	2.874987	-1.948200	2.610340
H	1.751678	1.729433	-2.012607
H	2.504753	2.551514	2.115608
H	5.836312	-4.644699	1.138120
H	4.346351	-3.893106	2.940086
H	0.003302	3.458741	-2.041906
H	0.755350	4.281183	2.094563
H	1.110007	-2.486291	0.785445
H	-0.547589	0.441175	0.523987
H	-3.464616	-1.836196	1.021225
H	-2.013065	2.125947	0.240983
H	-5.759301	-1.000025	0.898555
H	-4.316000	2.948927	0.112411

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	1.333875
F2	C24	1.337268
F3	C24	1.336560
F4	C36	1.321306
F5	C36	1.335227
F6	C36	1.334015
O7	C32	1.387295
O7	C36	1.339907
O8	C29	1.208499
N9	C14	1.270308
N9	N10	1.330108
N10	C29	1.391267
N10	H47	1.013110
N11	C28	1.393570
N11	H48	1.010306
N11	C29	1.359031
N12	C35	1.151492
C13	C14	1.510996
C13	H38	1.095308
C13	C16	1.500247
C13	H37	1.094080
C14	C15	1.482662
C15	C17	1.389761
C15	C19	1.395312
C16	C20	1.391375
C16	C21	1.390534
C17	C18	1.389725
C17	H39	1.083163
C18	C24	1.501976
C18	C22	1.387184
C19	H40	1.083184
C19	C23	1.383310
C20	H41	1.082634
C20	C25	1.382533
C21	C26	1.383272
C21	H42	1.082729
C22	C23	1.386577
C22	H43	1.080641
C23	H44	1.081283
C25	C27	1.394364
C25	H45	1.081415
C26	C27	1.392929
C26	H46	1.081368
C27	C35	1.427831
C28	C31	1.395910
C28	C30	1.394354
C30	C33	1.385391
C30	H49	1.077238
C31	C34	1.381400
C31	H50	1.083742
C32	C33	1.381920
C32	C34	1.383141
C33	H51	1.081526
C34	H52	1.081736

Total SCF energy

	Value	Units
Total Energy	-1892.93616910	Eh
Nuclear Repulsion	3647.41844557	Eh
Electronic Energy	-5540.35461467	Eh
One Electron Energy	-9848.56483752	Eh
Two Electron Energy	4308.21022286	Eh
Potential Energy	-3778.78784850	Eh
Kinetic Energy	1885.85167939	Eh
Virial Ratio	2.00375665
Dispersion correction	-0.027439427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.23824	-13.80215	3.43609
y	8.82943	-9.63170	-0.80227
z	16.78617	-15.91334	0.87282
μ [Debye]			9.23908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9361691	Eh
Final Single Point Energy	-1892.96360853
Nuclear Repulsion	3647.41844557	Eh
Dispersion correction	-0.027439427	Eh

Report data

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