Metaflumizone_E_CONF109_gas

Title:	Metaflumizone_E_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346643
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_CONF109_gas
F	-4.670850	-5.362095	-0.565334
F	-3.645493	-6.698582	0.778544
F	-2.821137	-6.277233	-1.163036
F	7.376981	3.022215	-0.893078
F	7.750372	1.211927	0.190758
F	8.555202	3.077570	0.911383
O	6.441968	2.759017	1.109512
O	0.403505	2.731155	-1.455304
N	-0.904434	-0.311182	-0.472657
N	-0.784812	0.860954	-1.090750
N	1.388745	0.973806	-0.348344
N	-5.956477	5.289778	0.978119
C	-3.183676	-0.559253	-1.351842
C	-1.977862	-0.997975	-0.554472
C	-1.991161	-2.270520	0.193357
C	-3.802931	0.721642	-0.841107
C	-2.722463	-3.364358	-0.256311
C	-2.703876	-4.567751	0.437247
C	-1.244038	-2.406708	1.365762
C	-4.032532	0.903913	0.520543
C	-4.158680	1.736723	-1.723965
C	-1.958855	-4.691617	1.598851
C	-1.231859	-3.602198	2.058082
C	-3.463620	-5.733013	-0.123550
C	-4.594101	2.075290	0.990934
C	-4.718685	2.916213	-1.264334
C	-4.935681	3.090681	0.098703
C	2.657184	1.465813	-0.046073
C	0.376119	1.618323	-0.985110
C	3.125819	2.717171	-0.444860
C	3.491240	0.642712	0.711401
C	5.205919	2.300862	0.680274
C	4.396949	3.125027	-0.078010
C	4.759931	1.052778	1.074722
C	-5.503204	4.307877	0.584060
C	7.506980	2.516619	0.334233
H	-2.902829	-0.436365	-2.403498
H	-3.947746	-1.337041	-1.335676
H	-3.297464	-3.291161	-1.170197
H	-0.685554	-1.559545	1.740017
H	-3.764432	0.125398	1.224022
H	-3.991550	1.610027	-2.787065
H	-1.943470	-5.619080	2.153464
H	-0.659137	-3.688567	2.971436
H	-4.765397	2.210920	2.049942
H	-4.980516	3.702578	-1.958569
H	-1.576098	1.359431	-1.478990
H	1.169599	0.046409	-0.015910
H	2.507679	3.375232	-1.031857
H	3.144168	-0.333613	1.029333
H	4.747839	4.103812	-0.375647
H	5.386981	0.409666	1.676855

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	1.337968
F2	C24	1.333857
F3	C24	1.337719
F4	C36	1.333724
F5	C36	1.334933
F6	C36	1.321566
O7	C36	1.339427
O7	C32	1.386351
O8	C29	1.208399
N9	N10	1.330508
N9	C14	1.276960
N10	H47	1.012592
N10	C29	1.390154
N11	H48	1.009258
N11	C29	1.358781
N11	C28	1.393692
N12	C35	1.151029
C13	H37	1.095425
C13	C14	1.510716
C13	H38	1.090421
C13	C16	1.511628
C14	C15	1.476074
C15	C17	1.390498
C15	C19	1.396880
C16	C20	1.392850
C16	C21	1.391541
C17	C18	1.389073
C17	H39	1.082207
C18	C24	1.499847
C18	C22	1.385541
C19	H40	1.081507
C19	C23	1.381540
C20	C25	1.381576
C20	H41	1.082980
C21	H42	1.083589
C21	C26	1.384219
C22	H43	1.080750
C22	C23	1.387894
C23	H44	1.081520
C25	H45	1.081312
C25	C27	1.394192
C26	C27	1.391185
C26	H46	1.081151
C27	C35	1.428013
C28	C30	1.394470
C28	C31	1.395318
C30	C33	1.384448
C30	H49	1.076897
C31	C34	1.381931
C31	H50	1.083859
C32	C33	1.381548
C32	C34	1.382826
C33	H51	1.081541
C34	H52	1.081364

Total SCF energy

	Value	Units
Total Energy	-1892.93681076	Eh
Nuclear Repulsion	3549.10755474	Eh
Electronic Energy	-5442.04436550	Eh
One Electron Energy	-9651.51685915	Eh
Two Electron Energy	4209.47249365	Eh
Potential Energy	-3778.79013304	Eh
Kinetic Energy	1885.85332228	Eh
Virial Ratio	2.00375612
Dispersion correction	-0.024911075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.07510	25.32395	-0.75115
y	10.77415	-12.89901	-2.12486
z	0.88249	-0.84981	0.03268
μ [Debye]			5.72911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93681076	Eh
Final Single Point Energy	-1892.96172184
Nuclear Repulsion	3549.10755474	Eh
Dispersion correction	-0.024911075	Eh

Report data

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