Metaflumizone_E_CONF85_water

Title:	Metaflumizone_E_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346544
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_CONF85_water
F	-0.224650	-5.080290	-0.130371
F	-1.007207	-4.909172	1.860989
F	0.391850	-3.449387	1.126588
F	7.218882	-0.732233	0.094312
F	8.617063	0.641978	0.980357
F	7.498324	1.203484	-0.775235
O	6.520534	1.061231	1.220991
O	0.851728	3.232394	-1.429604
N	-1.210810	0.499214	-0.986258
N	-0.813351	1.717830	-1.349795
N	1.220496	1.187544	-0.449143
N	-8.241748	3.523005	2.189266
C	-3.476722	0.778938	-1.934446
C	-2.379010	0.041351	-1.217325
C	-2.629286	-1.333061	-0.727309
C	-4.510709	1.371983	-1.008388
C	-1.579114	-2.095577	-0.206031
C	-1.801824	-3.377438	0.261278
C	-3.901352	-1.897946	-0.765577
C	-5.861101	1.295771	-1.342112
C	-4.143608	2.020145	0.169451
C	-3.078015	-3.934847	0.218216
C	-4.120239	-3.186154	-0.295209
C	-0.661513	-4.197131	0.781134
C	-6.828979	1.851021	-0.525512
C	-5.099089	2.580558	0.996937
C	-6.446375	2.495473	0.649637
C	2.556500	1.236778	-0.065409
C	0.475953	2.120996	-1.088331
C	3.063751	0.077157	0.528059
C	3.396334	2.339865	-0.220078
C	5.200066	1.104271	0.766788
C	4.377612	0.006172	0.946782
C	4.718427	2.264698	0.194042
C	-7.436044	3.066717	1.500603
C	7.437985	0.551138	0.386197
H	-3.065028	1.576013	-2.559194
H	-3.964798	0.100810	-2.636030
H	-0.586670	-1.668691	-0.176268
H	-4.744512	-1.344836	-1.155347
H	-6.160661	0.790063	-2.251414
H	-3.102580	2.095283	0.455829
H	-3.264353	-4.937999	0.578604
H	-5.116829	-3.604140	-0.329177
H	-7.874501	1.782942	-0.793514
H	-4.802986	3.082582	1.908010
H	-1.419066	2.383730	-1.817765
H	0.740912	0.318410	-0.250515
H	2.418944	-0.783259	0.663898
H	3.044382	3.258857	-0.658387
H	4.744436	-0.895388	1.418657
H	5.362201	3.126523	0.076209

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	1.342259
F2	C24	1.338878
F3	C24	1.337174
F4	C36	1.334258
F5	C36	1.323444
F6	C36	1.333462
O7	C32	1.397064
O7	C36	1.341191
O8	C29	1.221835
N9	N10	1.332350
N9	C14	1.275822
N10	C29	1.375940
N10	H47	1.014549
N11	C29	1.354341
N11	C28	1.390893
N11	H48	1.012348
N12	C35	1.153956
C13	C14	1.504416
C13	H38	1.091007
C13	H37	1.093220
C13	C16	1.509442
C14	C15	1.480460
C15	C17	1.398579
C15	C19	1.392376
C16	C20	1.393104
C16	C21	1.393622
C17	C18	1.382442
C17	H39	1.080769
C18	C22	1.393278
C18	C24	1.497483
C19	H40	1.081097
C19	C23	1.388754
C20	C25	1.382724
C20	H41	1.082731
C21	H42	1.082311
C21	C26	1.382657
C22	H43	1.082088
C22	C23	1.382164
C23	H44	1.081230
C25	H45	1.081469
C25	C27	1.393800
C26	C27	1.393928
C26	H46	1.081554
C27	C35	1.424748
C28	C31	1.395007
C28	C30	1.397937
C30	H49	1.083764
C30	C33	1.380796
C31	C34	1.387471
C31	H50	1.077280
C32	C34	1.380799
C32	C33	1.383709
C33	H51	1.081682
C34	H52	1.082161

Solvation input


CPCM Dielectric	-0.05705226Eh
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	-1892.95681440	Eh
Nuclear Repulsion	3603.32422193	Eh
Electronic Energy	-5496.28103633	Eh
One Electron Energy	-9759.28835414	Eh
Two Electron Energy	4263.00731780	Eh
Potential Energy	-3778.71261745	Eh
Kinetic Energy	1885.75580305	Eh
Virial Ratio	2.00381863
Dispersion correction	-0.025308554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.80863	44.51631	-2.29232
y	16.49273	-18.26389	-1.77116
z	-10.30591	8.17177	-2.13414
μ [Debye]			9.14563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9568144	Eh
Final Single Point Energy	-1892.98212296
CPCM Dielectric	-0.05705226	Eh
Nuclear Repulsion	3603.32422193	Eh
Dispersion correction	-0.025308554	Eh

Report data

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