Metaflumizone_E_CONF61_water

Title:	Metaflumizone_E_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346557
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_CONF61_water
F	-0.529465	-5.827317	-1.329839
F	-0.126253	-5.420893	0.743510
F	0.605704	-4.087052	-0.771783
F	6.976486	-0.041029	0.340615
F	7.056438	1.955591	1.109131
F	8.265498	1.412555	-0.589232
O	6.148032	1.617297	-0.896791
O	0.112440	2.846285	1.522734
N	-1.568015	-0.080881	0.774710
N	-1.342662	1.153476	1.230966
N	0.798423	0.929396	0.455829
N	-6.127241	5.416188	-2.191391
C	-3.913801	0.045994	1.479470
C	-2.715905	-0.632047	0.870919
C	-2.804398	-2.008370	0.344345
C	-4.411240	1.218790	0.669985
C	-1.645791	-2.772521	0.202621
C	-1.704889	-4.049634	-0.328393
C	-4.020670	-2.562853	-0.050458
C	-4.787698	2.397764	1.308507
C	-4.507453	1.140958	-0.718475
C	-2.922188	-4.598826	-0.717213
C	-4.075117	-3.845145	-0.575941
C	-0.442185	-4.845766	-0.426744
C	-5.246059	3.483386	0.583963
C	-4.959348	2.218228	-1.456931
C	-5.326563	3.394766	-0.804308
C	2.135363	1.179223	0.160718
C	-0.097978	1.721851	1.091842
C	2.801346	2.379368	0.409847
C	2.836082	0.130931	-0.443200
C	4.814264	1.458177	-0.513757
C	4.141880	2.510523	0.074977
C	4.167912	0.264516	-0.781791
C	-5.773851	4.513145	-1.565664
C	7.085743	1.239091	-0.015791
H	-4.726560	-0.668018	1.615357
H	-3.659632	0.381549	2.489862
H	-0.699653	-2.354922	0.520190
H	-4.937357	-1.993993	0.030341
H	-4.713441	2.471173	2.386261
H	-4.220389	0.234768	-1.237393
H	-2.984996	-5.598363	-1.125266
H	-5.025837	-4.259072	-0.882375
H	-5.530610	4.396359	1.089260
H	-5.023277	2.151264	-2.534455
H	-2.042037	1.703555	1.717845
H	0.449017	0.019319	0.180503
H	2.298699	3.218754	0.860283
H	2.331841	-0.805614	-0.649750
H	4.646516	3.448925	0.264665
H	4.686954	-0.555035	-1.260785

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	1.336653
F2	C24	1.341670
F3	C24	1.338944
F4	C36	1.333293
F5	C36	1.334047
F6	C36	1.323158
O7	C36	1.341083
O7	C32	1.396772
O8	C29	1.222414
N9	N10	1.335137
N9	C14	1.276985
N10	C29	1.375370
N10	H47	1.014280
N11	H48	1.012980
N11	C29	1.355003
N11	C28	1.391730
N12	C35	1.154082
C13	H38	1.094573
C13	H37	1.090347
C13	C14	1.505001
C13	C16	1.509358
C14	C15	1.476271
C15	C19	1.393786
C15	C17	1.395128
C16	C20	1.392627
C16	C21	1.393964
C17	C18	1.384372
C17	H39	1.081858
C18	C22	1.390902
C18	C24	1.495968
C19	H40	1.081871
C19	C23	1.386856
C20	C25	1.383342
C20	H41	1.082800
C21	C26	1.382041
C21	H42	1.082988
C22	H43	1.081446
C22	C23	1.384644
C23	H44	1.081252
C25	H45	1.081579
C25	C27	1.393424
C26	H46	1.081494
C26	C27	1.394634
C27	C35	1.424957
C28	C30	1.394972
C28	C31	1.398084
C30	H49	1.077087
C30	C33	1.387938
C31	C34	1.380674
C31	H50	1.083531
C32	C33	1.380630
C32	C34	1.383633
C33	H51	1.082237
C34	H52	1.081898

Solvation input


CPCM Dielectric	-0.05640073Eh
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	-1892.95740912	Eh
Nuclear Repulsion	3614.98483556	Eh
Electronic Energy	-5507.94224468	Eh
One Electron Energy	-9782.97311113	Eh
Two Electron Energy	4275.03086645	Eh
Potential Energy	-3778.72515569	Eh
Kinetic Energy	1885.76774657	Eh
Virial Ratio	2.00381259
Dispersion correction	-0.025316767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.93826	44.72504	-3.21322
y	12.97251	-16.17168	-3.19917
z	3.84588	-2.60410	1.24178
μ [Debye]			11.94956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95740912	Eh
Final Single Point Energy	-1892.98272589
CPCM Dielectric	-0.05640073	Eh
Nuclear Repulsion	3614.98483556	Eh
Dispersion correction	-0.025316767	Eh

Report data

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