Metaflumizone_E_CONF80_water

Title:	Metaflumizone_E_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346549
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_CONF80_water
F	-3.908698	-6.331107	-0.915494
F	-4.522830	-4.487657	-1.833380
F	-5.086614	-4.913517	0.193317
F	8.749335	2.688745	-0.582210
F	7.778012	1.012587	0.356607
F	7.434559	2.994529	1.094339
O	6.635435	2.444067	-0.910709
O	0.490406	2.910776	1.451622
N	-0.775587	-0.265422	0.924887
N	-0.712127	1.019481	1.286896
N	1.456207	1.033212	0.548371
N	-5.856852	4.550923	-2.437617
C	-3.146186	-0.338489	1.557002
C	-1.862327	-0.927493	1.035587
C	-1.790614	-2.346924	0.637855
C	-3.735090	0.729070	0.667771
C	-2.920610	-3.022285	0.189701
C	-2.838168	-4.355547	-0.198370
C	-0.575479	-3.036756	0.693334
C	-4.265094	1.886721	1.231916
C	-3.774266	0.572660	-0.716670
C	-1.630403	-5.032693	-0.139479
C	-0.500286	-4.361659	0.309952
C	-4.082494	-5.027367	-0.687482
C	-4.822459	2.873708	0.439467
C	-4.324970	1.551431	-1.522923
C	-4.849912	2.705954	-0.943461
C	2.741232	1.460411	0.225498
C	0.445210	1.737857	1.110708
C	3.229510	2.751566	0.427911
C	3.580807	0.504706	-0.353520
C	5.344271	2.101583	-0.499903
C	4.531127	3.064429	0.064690
C	4.876816	0.817203	-0.715604
C	-5.407891	3.724280	-1.769360
C	7.623219	2.283753	-0.017983
H	-3.885995	-1.124901	1.709838
H	-2.966897	0.077487	2.553685
H	-3.868934	-2.502957	0.125932
H	0.311840	-2.534789	1.054196
H	-4.234254	2.021867	2.305745
H	-3.367354	-0.318314	-1.178638
H	-1.550057	-6.070843	-0.429482
H	0.443878	-4.885528	0.368693
H	-5.226756	3.770875	0.887863
H	-4.346629	1.424417	-2.596689
H	-1.492604	1.518102	1.700329
H	1.246643	0.066070	0.333830
H	2.617557	3.522966	0.863420
H	3.211533	-0.499350	-0.523545
H	4.894635	4.072379	0.214714
H	5.504731	0.065380	-1.174644

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	1.334890
F2	C24	1.340994
F3	C24	1.340532
F4	C36	1.323068
F5	C36	1.334219
F6	C36	1.333437
O7	C36	1.341036
O7	C32	1.397555
O8	C29	1.222295
N9	N10	1.336433
N9	C14	1.277340
N10	H47	1.014246
N10	C29	1.373512
N11	C28	1.392133
N11	C29	1.354571
N11	H48	1.012575
N12	C35	1.153894
C13	H37	1.090468
C13	C14	1.505687
C13	C16	1.509047
C13	H38	1.094787
C14	C15	1.475845
C15	C17	1.390628
C15	C19	1.398392
C16	C20	1.392595
C16	C21	1.393799
C17	H39	1.083091
C17	C18	1.391037
C18	C22	1.385890
C18	C24	1.496302
C19	H40	1.081447
C19	C23	1.381305
C20	C25	1.383031
C20	H41	1.082739
C21	H42	1.082971
C21	C26	1.382502
C22	H43	1.080885
C22	C23	1.389043
C23	H44	1.081358
C25	H45	1.081399
C25	C27	1.393336
C26	H46	1.081469
C26	C27	1.394369
C27	C35	1.424934
C28	C30	1.395159
C28	C31	1.397684
C30	H49	1.076667
C30	C33	1.387090
C31	C34	1.381448
C31	H50	1.083236
C32	C33	1.380956
C32	C34	1.383717
C33	H51	1.081947
C34	H52	1.081773

Solvation input


CPCM Dielectric	-0.05594618Eh
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	-1892.95760906	Eh
Nuclear Repulsion	3565.50864002	Eh
Electronic Energy	-5458.46624907	Eh
One Electron Energy	-9683.71842444	Eh
Two Electron Energy	4225.25217536	Eh
Potential Energy	-3778.72747622	Eh
Kinetic Energy	1885.76986716	Eh
Virial Ratio	2.00381157
Dispersion correction	-0.025106812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.50924	21.06449	-0.44475
y	7.07894	-10.60591	-3.52697
z	7.40890	-5.58951	1.81938
μ [Debye]			10.15048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95760906	Eh
Final Single Point Energy	-1892.98271587
CPCM Dielectric	-0.05594618	Eh
Nuclear Repulsion	3565.50864002	Eh
Dispersion correction	-0.025106812	Eh

Report data

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