Metaflumizone_E_CONF82_water

Title:	Metaflumizone_E_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346547
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_CONF82_water
F	0.617070	-3.676907	0.751608
F	-0.372753	-5.397755	-0.072896
F	-0.640158	-4.899273	1.997227
F	6.298002	0.605860	2.284258
F	6.635100	2.546250	1.442942
F	8.225894	1.094632	1.459038
O	6.602733	0.782630	0.082490
O	0.736620	2.809103	-2.252695
N	-1.270692	0.154317	-1.347732
N	-0.913501	1.312035	-1.905318
N	1.231041	0.758234	-1.340855
N	-7.315578	4.345032	2.481650
C	-3.667271	0.459499	-1.856278
C	-2.475908	-0.258637	-1.288343
C	-2.664710	-1.557795	-0.605339
C	-4.451713	1.269216	-0.852307
C	-1.555186	-2.326462	-0.237467
C	-1.718138	-3.532904	0.416116
C	-3.934918	-2.038606	-0.299987
C	-5.833983	1.375617	-0.997018
C	-3.829859	1.950896	0.191724
C	-2.993528	-4.007213	0.717097
C	-4.093720	-3.252208	0.356595
C	-0.527833	-4.368611	0.773488
C	-6.582978	2.155104	-0.135868
C	-4.565765	2.734182	1.063182
C	-5.945256	2.840261	0.897364
C	2.584078	0.842073	-1.029694
C	0.406268	1.704005	-1.850316
C	3.122197	-0.254871	-0.349816
C	3.415990	1.914275	-1.350354
C	5.251867	0.810608	-0.272343
C	4.449208	-0.275473	0.029453
C	4.748503	1.894972	-0.963342
C	-6.704377	3.664763	1.777036
C	6.921861	1.251364	1.297475
H	-3.359667	1.121341	-2.671178
H	-4.329787	-0.267610	-2.328256
H	-0.564761	-1.963981	-0.473700
H	-4.820476	-1.474448	-0.560167
H	-6.331005	0.842636	-1.797592
H	-2.759760	1.881604	0.338331
H	-3.135095	-4.951942	1.225314
H	-5.088184	-3.607541	0.588926
H	-7.654431	2.233438	-0.260822
H	-4.071925	3.264062	1.866319
H	-1.584580	2.008187	-2.213682
H	0.766363	-0.087131	-1.033668
H	2.489965	-1.101860	-0.108704
H	3.048812	2.768135	-1.895132
H	4.849511	-1.137023	0.546912
H	5.388103	2.729299	-1.219796

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	1.337810
F2	C24	1.341474
F3	C24	1.338565
F4	C36	1.334023
F5	C36	1.334212
F6	C36	1.323318
O7	C32	1.396971
O7	C36	1.340799
O8	C29	1.221590
N9	N10	1.333716
N9	C14	1.275384
N10	C29	1.377845
N10	H47	1.014920
N11	H48	1.012389
N11	C28	1.390884
N11	C29	1.354357
N12	C35	1.154475
C13	H37	1.093946
C13	C14	1.502536
C13	H38	1.091045
C13	C16	1.509619
C14	C15	1.479849
C15	C19	1.392066
C15	C17	1.399008
C16	C21	1.393338
C16	C20	1.393891
C17	C18	1.381748
C17	H39	1.080805
C18	C22	1.393621
C18	C24	1.497647
C19	C23	1.388938
C19	H40	1.081749
C20	C25	1.382090
C20	H41	1.082598
C21	H42	1.082316
C21	C26	1.383667
C22	H43	1.082053
C22	C23	1.382178
C23	H44	1.081295
C25	H45	1.081555
C25	C27	1.394166
C26	C27	1.393465
C26	H46	1.081517
C27	C35	1.424742
C28	C31	1.394460
C28	C30	1.398246
C30	C33	1.380300
C30	H49	1.084086
C31	H50	1.077348
C31	C34	1.387711
C32	C34	1.380833
C32	C33	1.383804
C33	H51	1.081792
C34	H52	1.082108

Solvation input


CPCM Dielectric	-0.05693067Eh
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	-1892.95658035	Eh
Nuclear Repulsion	3613.34764479	Eh
Electronic Energy	-5506.30422514	Eh
One Electron Energy	-9779.32381387	Eh
Two Electron Energy	4273.01958873	Eh
Potential Energy	-3778.71158348	Eh
Kinetic Energy	1885.75500314	Eh
Virial Ratio	2.00381894
Dispersion correction	-0.025363816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.66413	42.01094	-2.65319
y	11.16461	-13.56031	-2.39570
z	-17.08442	15.06366	-2.02076
μ [Debye]			10.43755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95658035	Eh
Final Single Point Energy	-1892.98194416
CPCM Dielectric	-0.05693067	Eh
Nuclear Repulsion	3613.34764479	Eh
Dispersion correction	-0.025363816	Eh

Report data

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