Metaflumizone_E_CONF76_water

Title:	Metaflumizone_E_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346553
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_CONF76_water
F	-0.673610	-5.760678	-1.330615
F	0.342052	-3.866436	-1.312168
F	-1.305445	-4.189728	-2.652577
F	7.048918	0.004631	0.827006
F	7.052529	2.088582	1.316084
F	8.354322	1.350052	-0.234169
O	6.249529	1.457658	-0.662858
O	0.126781	2.962486	1.341663
N	-1.493355	-0.078881	1.058509
N	-1.293740	1.216968	1.311794
N	0.854810	0.920770	0.579469
N	-6.087518	4.879779	-2.658888
C	-3.844158	0.104668	1.742462
C	-2.630413	-0.631259	1.237452
C	-2.694984	-2.065044	0.883064
C	-4.329228	1.155938	0.773292
C	-1.800068	-2.584742	-0.053250
C	-1.814304	-3.933497	-0.370971
C	-3.610855	-2.930046	1.479625
C	-4.454813	0.867300	-0.584680
C	-4.673363	2.425483	1.230159
C	-2.728192	-4.790467	0.231952
C	-3.622105	-4.278486	1.157602
C	-0.863549	-4.440608	-1.410544
C	-4.909119	1.825270	-1.470806
C	-5.132915	3.394673	0.355806
C	-5.248710	3.093536	-0.999400
C	2.199047	1.139947	0.292027
C	-0.059630	1.781293	1.089123
C	2.915778	0.033198	-0.173135
C	2.860392	2.360410	0.431630
C	4.901035	1.344017	-0.314931
C	4.259937	0.128617	-0.475318
C	4.211366	2.455144	0.128607
C	-5.713037	4.082949	-1.913223
C	7.150922	1.226817	0.302528
H	-4.660542	-0.592833	1.927554
H	-3.625933	0.568660	2.708986
H	-1.097875	-1.916756	-0.534457
H	-4.313194	-2.567840	2.218255
H	-4.195301	-0.114455	-0.960743
H	-4.574291	2.662375	2.282157
H	-2.755228	-5.844435	-0.007795
H	-4.332594	-4.937402	1.637504
H	-5.000661	1.595052	-2.523517
H	-5.394646	4.378693	0.720358
H	-2.007752	1.824946	1.698049
H	0.522058	-0.024612	0.434169
H	2.413251	-0.918746	-0.297447
H	2.346305	3.243024	0.773450
H	4.793513	-0.737305	-0.844113
H	4.711656	3.409210	0.230566

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	1.336058
F2	C24	1.338964
F3	C24	1.341961
F4	C36	1.333874
F5	C36	1.334022
F6	C36	1.323405
O7	C36	1.340808
O7	C32	1.397284
O8	C29	1.222188
N9	N10	1.335374
N9	C14	1.276731
N10	C29	1.375163
N10	H47	1.014221
N11	C28	1.391989
N11	H48	1.012711
N11	C29	1.355156
N12	C35	1.153772
C13	H38	1.094111
C13	C14	1.506586
C13	H37	1.089610
C13	C16	1.509885
C14	C15	1.478344
C15	C17	1.395580
C15	C19	1.393891
C16	C21	1.392444
C16	C20	1.393977
C17	C18	1.385745
C17	H39	1.082054
C18	C22	1.390361
C18	C24	1.497267
C19	C23	1.386404
C19	H40	1.081687
C20	C25	1.381781
C20	H41	1.082872
C21	C26	1.383839
C21	H42	1.082882
C22	C23	1.384931
C22	H43	1.081230
C23	H44	1.081328
C25	H45	1.081472
C25	C27	1.395007
C26	H46	1.081525
C26	C27	1.393081
C27	C35	1.424644
C28	C31	1.395133
C28	C30	1.398203
C30	C33	1.381008
C30	H49	1.083598
C31	H50	1.077095
C31	C34	1.387778
C32	C34	1.380932
C32	C33	1.383448
C33	H51	1.081912
C34	H52	1.082094

Solvation input


CPCM Dielectric	-0.05605669Eh
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	-1892.95647531	Eh
Nuclear Repulsion	3621.86313688	Eh
Electronic Energy	-5514.81961219	Eh
One Electron Energy	-9796.84719121	Eh
Two Electron Energy	4282.02757902	Eh
Potential Energy	-3778.71476715	Eh
Kinetic Energy	1885.75829184	Eh
Virial Ratio	2.00381713
Dispersion correction	-0.025238545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.76640	41.87556	-2.89084
y	9.88995	-13.18149	-3.29154
z	11.97082	-9.37372	2.59710
μ [Debye]			12.94475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95647531	Eh
Final Single Point Energy	-1892.98171385
CPCM Dielectric	-0.05605669	Eh
Nuclear Repulsion	3621.86313688	Eh
Dispersion correction	-0.025238545	Eh

Report data

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