Metaflumizone_E_CONF119_water

Title:	Metaflumizone_E_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346564
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_CONF119_water
F	-4.084319	-5.403896	-1.242694
F	-5.023257	-4.118504	0.204898
F	-3.339418	-5.321023	0.774241
F	9.189027	2.021792	-0.629651
F	7.942482	0.271833	-0.480324
F	8.041590	1.646240	1.156912
O	7.059782	2.302859	-0.732925
O	1.234503	2.928811	2.305761
N	-0.580123	0.306134	0.975241
N	-0.277802	1.367177	1.728418
N	1.798889	1.315303	0.769832
N	-7.759505	2.366413	-2.520443
C	-2.919461	0.152029	1.814346
C	-1.725377	-0.253795	0.988169
C	-1.891013	-1.369890	0.032395
C	-4.016891	0.646642	0.907628
C	-2.746393	-2.427291	0.315606
C	-2.914427	-3.462080	-0.596050
C	-1.202712	-1.371397	-1.183282
C	-5.167620	-0.104385	0.688187
C	-3.859583	1.859960	0.239894
C	-2.226966	-3.460573	-1.800086
C	-1.368580	-2.406749	-2.084756
C	-3.838088	-4.576936	-0.224202
C	-6.143223	0.337149	-0.188512
C	-4.824357	2.315212	-0.637712
C	-5.968581	1.547269	-0.856177
C	3.117165	1.622102	0.448470
C	0.966418	1.941539	1.636309
C	3.867457	2.637902	1.041695
C	3.708858	0.835930	-0.544308
C	5.749071	2.045975	-0.323002
C	5.183547	2.840835	0.654072
C	5.017993	1.042476	-0.933845
C	-6.959273	2.001693	-1.773303
C	8.031895	1.568114	-0.174529
H	-3.269106	-0.697590	2.403128
H	-2.669818	0.926435	2.539230
H	-3.276456	-2.454765	1.258512
H	-0.547480	-0.546931	-1.430901
H	-5.303271	-1.047764	1.201446
H	-2.970848	2.456105	0.406943
H	-2.350459	-4.256231	-2.521552
H	-0.835895	-2.390526	-3.025773
H	-7.031947	-0.255327	-0.358558
H	-4.695135	3.256810	-1.153659
H	-0.950063	1.832596	2.328107
H	1.396789	0.523912	0.282087
H	3.449860	3.272018	1.805300
H	3.135340	0.050417	-1.021195
H	5.757401	3.634508	1.114235
H	5.448874	0.433063	-1.716734

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	1.334848
F2	C24	1.341235
F3	C24	1.341352
F4	C36	1.323599
F5	C36	1.334859
F6	C36	1.333766
O7	C36	1.340395
O7	C32	1.397136
O8	C29	1.222596
N9	N10	1.335846
N9	C14	1.274870
N10	C29	1.373484
N10	H47	1.013990
N11	H48	1.012857
N11	C28	1.391133
N11	C29	1.354977
N12	C35	1.153954
C13	C14	1.507680
C13	H38	1.089717
C13	C16	1.507028
C13	H37	1.091223
C14	C15	1.478718
C15	C17	1.389237
C15	C19	1.397008
C16	C21	1.393827
C16	C20	1.391536
C17	H39	1.082032
C17	C18	1.389295
C18	C22	1.386473
C18	C24	1.494766
C19	C23	1.382795
C19	H40	1.081845
C20	C25	1.383963
C20	H41	1.082497
C21	H42	1.083118
C21	C26	1.381389
C22	C23	1.388672
C22	H43	1.081127
C23	H44	1.081448
C25	C27	1.393078
C25	H45	1.081561
C26	C27	1.395246
C26	H46	1.081437
C27	C35	1.424462
C28	C30	1.395243
C28	C31	1.397775
C30	C33	1.386912
C30	H49	1.076839
C31	H50	1.083224
C31	C34	1.381389
C32	C33	1.380686
C32	C34	1.383696
C33	H51	1.082116
C34	H52	1.081646

Solvation input


CPCM Dielectric	-0.05761783Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1892.95639791	Eh
Nuclear Repulsion	3574.74397674	Eh
Electronic Energy	-5467.70037465	Eh
One Electron Energy	-9702.02218590	Eh
Two Electron Energy	4234.32181126	Eh
Potential Energy	-3778.74189952	Eh
Kinetic Energy	1885.78550161	Eh
Virial Ratio	2.00380260
Dispersion correction	-0.025723449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.47733	25.11554	-0.36179
y	14.57966	-16.11451	-1.53485
z	2.09935	-1.36437	0.73498
μ [Debye]			4.42219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95639791	Eh
Final Single Point Energy	-1892.98212136
CPCM Dielectric	-0.05761783	Eh
Nuclear Repulsion	3574.74397674	Eh
Dispersion correction	-0.025723449	Eh

Report data

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