Metaflumizone_E_CONF118_gas

Title:	Metaflumizone_E_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346640
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_CONF118_gas
F	-0.510681	-5.596615	1.138046
F	-1.972513	-4.890556	2.542656
F	-0.300885	-3.639912	2.011013
F	8.418926	1.671901	0.161881
F	6.909240	0.678564	1.334113
F	6.700286	2.761321	0.873637
O	6.526064	1.276611	-0.774577
O	0.181650	2.911748	-1.438914
N	-1.462751	-0.112022	-1.123027
N	-1.246908	1.178913	-1.359811
N	0.996924	0.798038	-1.043805
N	-6.060401	4.705983	2.944775
C	-3.829830	0.158072	-1.710885
C	-2.622671	-0.627456	-1.259403
C	-2.738964	-2.059143	-0.919894
C	-4.301637	1.161896	-0.683911
C	-1.932578	-2.595986	0.086127
C	-2.006477	-3.938745	0.408044
C	-3.622520	-2.902363	-1.586772
C	-4.469523	0.787166	0.647339
C	-4.595043	2.470094	-1.054897
C	-2.884879	-4.775065	-0.274138
C	-3.687006	-4.250988	-1.270595
C	-1.188358	-4.512370	1.527380
C	-4.923337	1.695203	1.584297
C	-5.046536	3.390191	-0.124390
C	-5.213550	3.004090	1.201623
C	2.374243	0.995249	-0.959376
C	0.031040	1.723043	-1.282226
C	3.153912	-0.124110	-0.664358
C	3.005575	2.220732	-1.168829
C	5.141865	1.188788	-0.789882
C	4.530111	-0.033119	-0.577736
C	4.385185	2.307606	-1.083120
C	-5.680747	3.946373	2.167642
C	7.118524	1.592901	0.385030
H	-3.605131	0.671825	-2.651730
H	-4.655546	-0.518672	-1.932960
H	-1.262331	-1.937478	0.620081
H	-4.252012	-2.522347	-2.381053
H	-4.246054	-0.225943	0.958378
H	-4.472953	2.779173	-2.086456
H	-2.950259	-5.827043	-0.029664
H	-4.368450	-4.896015	-1.808054
H	-5.052635	1.395266	2.615124
H	-5.267153	4.405566	-0.423421
H	-1.994631	1.854973	-1.451427
H	0.667389	-0.148551	-0.924708
H	2.681119	-1.085285	-0.499941
H	2.432735	3.103492	-1.398883
H	5.120076	-0.913099	-0.360702
H	4.869304	3.257787	-1.263429

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	1.336568
F2	C24	1.337426
F3	C24	1.335175
F4	C36	1.321772
F5	C36	1.334380
F6	C36	1.333741
O7	C32	1.387067
O7	C36	1.340051
O8	C29	1.208410
N9	N10	1.330101
N9	C14	1.276591
N10	C29	1.391132
N10	H47	1.012196
N11	C28	1.393925
N11	H48	1.009360
N11	C29	1.358459
N12	C35	1.151121
C13	H37	1.095272
C13	C14	1.509345
C13	H38	1.090462
C13	C16	1.511602
C14	C15	1.475980
C15	C17	1.396616
C15	C19	1.391552
C16	C20	1.393138
C16	C21	1.391079
C17	H39	1.080727
C17	C18	1.382785
C18	C22	1.391544
C18	C24	1.500426
C19	C23	1.386692
C19	H40	1.082384
C20	C25	1.381437
C20	H41	1.083085
C21	H42	1.083766
C21	C26	1.384293
C22	H43	1.081989
C22	C23	1.382386
C23	H44	1.081336
C25	C27	1.394220
C25	H45	1.081335
C26	H46	1.081239
C26	C27	1.391143
C27	C35	1.428063
C28	C31	1.394367
C28	C30	1.395666
C30	H49	1.083708
C30	C33	1.381921
C31	C34	1.384997
C31	H50	1.077189
C32	C34	1.382139
C32	C33	1.382861
C33	H51	1.081447
C34	H52	1.081539

Total SCF energy

	Value	Units
Total Energy	-1892.93682261	Eh
Nuclear Repulsion	3599.62416949	Eh
Electronic Energy	-5492.56099211	Eh
One Electron Energy	-9752.76716863	Eh
Two Electron Energy	4260.20617652	Eh
Potential Energy	-3778.77700155	Eh
Kinetic Energy	1885.84017893	Eh
Virial Ratio	2.00376312
Dispersion correction	-0.024882634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.29703	40.21994	-2.07709
y	7.93782	-10.01649	-2.07866
z	-19.86063	17.78404	-2.07659
μ [Debye]			9.14603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93682261	Eh
Final Single Point Energy	-1892.96170525
Nuclear Repulsion	3599.62416949	Eh
Dispersion correction	-0.024882634	Eh

Report data

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