Metaflumizone_E_CONF88_water

Title:	Metaflumizone_E_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346542
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_CONF88_water
F	-1.034985	-5.680128	-1.257621
F	-0.784832	-5.438636	0.863410
F	0.330630	-4.204553	-0.495590
F	6.802911	2.813679	-0.936552
F	6.776211	0.906605	-1.911674
F	8.505432	1.504893	-0.777102
O	6.730539	0.969740	0.315511
O	0.655359	2.772934	2.107281
N	-1.303932	0.091606	1.139743
N	-0.947588	1.259258	1.683596
N	1.238764	0.744404	1.204594
N	-7.095853	4.294712	-3.034564
C	-3.704494	0.502045	1.587374
C	-2.524629	-0.275686	1.067937
C	-2.770104	-1.591803	0.440659
C	-4.427216	1.319099	0.543589
C	-1.740582	-2.526614	0.328263
C	-1.970348	-3.757503	-0.265305
C	-4.031047	-1.928034	-0.051102
C	-3.741955	2.021478	-0.445701
C	-5.818576	1.392890	0.580065
C	-3.227613	-4.080773	-0.764010
C	-4.251636	-3.156254	-0.654513
C	-0.866893	-4.767209	-0.296042
C	-4.425840	2.788647	-1.371482
C	-6.516793	2.153376	-0.339004
C	-5.816908	2.856341	-1.318132
C	2.613211	0.874906	1.012325
C	0.366290	1.663422	1.684692
C	3.246986	-0.165139	0.326452
C	3.383713	1.945872	1.467220
C	5.347856	0.947748	0.517444
C	4.606454	-0.134222	0.076766
C	4.746973	1.977967	1.213394
C	-6.524526	3.649277	-2.266809
C	7.182678	1.541274	-0.810860
H	-4.407558	-0.197645	2.042057
H	-3.403549	1.162459	2.405873
H	-0.763196	-2.282719	0.723587
H	-4.857427	-1.233875	0.017291
H	-2.662408	1.979430	-0.507364
H	-6.363808	0.842422	1.336237
H	-3.420046	-5.037917	-1.228993
H	-5.233298	-3.394027	-1.040554
H	-3.884010	3.332806	-2.132942
H	-7.596660	2.199712	-0.302038
H	-1.624446	1.957683	1.972124
H	0.823202	-0.112067	0.859499
H	2.667559	-1.012645	-0.019999
H	2.946735	2.759225	2.021039
H	5.076849	-0.955663	-0.447073
H	5.334289	2.808914	1.581503

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	1.336529
F2	C24	1.342340
F3	C24	1.338082
F4	C36	1.333805
F5	C36	1.334096
F6	C36	1.323685
O7	C32	1.397524
O7	C36	1.341563
O8	C29	1.221949
N9	N10	1.336476
N9	C14	1.276777
N10	C29	1.374636
N10	H47	1.014486
N11	H48	1.012583
N11	C28	1.393952
N11	C29	1.355101
N12	C35	1.154317
C13	H38	1.093917
C13	H37	1.091147
C13	C14	1.505577
C13	C16	1.509765
C14	C15	1.478479
C15	C17	1.395142
C15	C19	1.394581
C16	C20	1.393418
C16	C21	1.393793
C17	C18	1.385714
C17	H39	1.082150
C18	C22	1.390656
C18	C24	1.496016
C19	H40	1.081406
C19	C23	1.386106
C20	C25	1.383227
C20	H41	1.082124
C21	C26	1.382221
C21	H42	1.082631
C22	H43	1.081371
C22	C23	1.383961
C23	H44	1.081307
C25	H45	1.081439
C25	C27	1.393736
C26	H46	1.081493
C26	C27	1.393804
C27	C35	1.424591
C28	C30	1.397779
C28	C31	1.395554
C30	H49	1.083527
C30	C33	1.382553
C31	H50	1.076665
C31	C34	1.387060
C32	C34	1.380854
C32	C33	1.383667
C33	H51	1.081871
C34	H52	1.082089

Solvation input


CPCM Dielectric	-0.05565367Eh
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	-1892.95721210	Eh
Nuclear Repulsion	3583.81341809	Eh
Electronic Energy	-5476.77063019	Eh
One Electron Energy	-9720.32598041	Eh
Two Electron Energy	4243.55535022	Eh
Potential Energy	-3778.69282930	Eh
Kinetic Energy	1885.73561720	Eh
Virial Ratio	2.00382959
Dispersion correction	-0.024980702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.64762	41.96813	-2.67950
y	12.09956	-14.35372	-2.25417
z	11.02823	-9.36215	1.66608
μ [Debye]			9.85641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9572121	Eh
Final Single Point Energy	-1892.9821928
CPCM Dielectric	-0.05565367	Eh
Nuclear Repulsion	3583.81341809	Eh
Dispersion correction	-0.024980702	Eh

Report data

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