Metaflumizone_Z_CONF50_water

Title:	Metaflumizone_Z_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346472
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_Z_CONF50_water
F	7.102012	-4.332756	-0.924609
F	6.776494	-2.437941	-1.889700
F	5.481831	-4.095634	-2.314916
F	-8.311007	2.047561	-0.484996
F	-7.204627	0.371809	-1.261477
F	-6.483388	2.361977	-1.575135
O	-6.464509	1.527021	0.491902
O	-1.342503	-2.623799	0.968094
N	1.339639	-0.495173	0.508771
N	0.665025	-1.627394	0.752432
N	-1.230214	-0.350631	0.655485
N	-1.667478	5.684162	-0.057489
C	3.227956	0.884404	0.096841
C	2.606664	-0.452668	0.409663
C	3.515252	-1.606850	0.601705
C	2.209698	1.982954	0.036292
C	4.392976	-1.988147	-0.406427
C	5.248368	-3.066615	-0.212985
C	3.515755	-2.303839	1.809743
C	1.509996	2.237749	-1.140731
C	1.901370	2.717377	1.177710
C	5.238338	-3.764527	0.987119
C	4.372539	-3.374773	1.997027
C	6.154611	-3.483273	-1.329751
C	0.514825	3.196514	-1.181057
C	0.909877	3.681791	1.155945
C	0.210903	3.917663	-0.026339
C	-2.565776	0.036529	0.621505
C	-0.705575	-1.593668	0.798830
C	-3.653972	-0.813413	0.823384
C	-2.806568	1.391431	0.374253
C	-5.158874	1.028609	0.502081
C	-4.945942	-0.311570	0.759401
C	-4.093023	1.890973	0.314328
C	-0.827543	4.892552	-0.048135
C	-7.093826	1.571473	-0.692055
H	3.983035	1.101512	0.856754
H	3.766749	0.807403	-0.852534
H	4.396066	-1.441571	-1.341485
H	2.855918	-2.000511	2.612573
H	1.740399	1.673239	-2.035252
H	2.437719	2.528604	2.098883
H	5.898109	-4.604468	1.153308
H	4.370454	-3.908876	2.936804
H	-0.029226	3.383889	-2.096815
H	0.673592	4.245148	2.048445
H	1.111584	-2.537577	0.797649
H	-0.551587	0.386831	0.504070
H	-3.519206	-1.861659	1.030242
H	-1.972214	2.066694	0.226084
H	-5.781435	-0.978401	0.927305
H	-4.252223	2.946208	0.136888

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	1.335414
F2	C24	1.339030
F3	C24	1.340958
F4	C36	1.323277
F5	C36	1.332558
F6	C36	1.333177
O7	C36	1.341555
O7	C32	1.397570
O8	C29	1.222905
N9	C14	1.271606
N9	N10	1.340298
N10	C29	1.371800
N10	H47	1.014836
N11	C28	1.390961
N11	H48	1.013564
N11	C29	1.356811
N12	C35	1.154220
C13	C14	1.507190
C13	H38	1.094322
C13	C16	1.499109
C13	H37	1.093045
C14	C15	1.481401
C15	C17	1.390006
C15	C19	1.394686
C16	C20	1.392798
C16	C21	1.391861
C17	H39	1.083092
C17	C18	1.390039
C18	C22	1.388320
C18	C24	1.497347
C19	H40	1.082557
C19	C23	1.384216
C20	H41	1.082555
C20	C25	1.382469
C21	C26	1.383339
C21	H42	1.082527
C22	C23	1.386157
C22	H43	1.080934
C23	H44	1.080949
C25	H45	1.081533
C25	C27	1.394919
C26	H46	1.081553
C26	C27	1.393555
C27	C35	1.424519
C28	C31	1.398168
C28	C30	1.395467
C30	H49	1.076927
C30	C33	1.387489
C31	H50	1.083550
C31	C34	1.381340
C32	C33	1.381171
C32	C34	1.383821
C33	H51	1.082083
C34	H52	1.081827

Solvation input


CPCM Dielectric	-0.05392762Eh
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	-1892.95545266	Eh
Nuclear Repulsion	3651.78334786	Eh
Electronic Energy	-5544.73880052	Eh
One Electron Energy	-9856.68065099	Eh
Two Electron Energy	4311.94185047	Eh
Potential Energy	-3778.73332890	Eh
Kinetic Energy	1885.77787624	Eh
Virial Ratio	2.00380616
Dispersion correction	-0.027621022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.66720	-11.92565	4.74155
y	7.45113	-8.30324	-0.85211
z	16.54932	-15.49925	1.05007
μ [Debye]			12.53265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95545266	Eh
Final Single Point Energy	-1892.98307368
CPCM Dielectric	-0.05392762	Eh
Nuclear Repulsion	3651.78334786	Eh
Dispersion correction	-0.027621022	Eh

Report data

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