flupoxam_CONF467_gas

Title:	flupoxam_CONF467_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371934
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF467_gas
Cl	1.547020	-4.389197	-1.695670
F	4.644161	0.769307	1.842188
F	2.665408	1.606436	1.486135
F	3.523199	1.837773	4.058963
F	3.759600	-0.300604	4.207495
F	1.806257	0.545355	3.867026
O	3.094145	-0.655795	0.094795
O	-2.159319	2.739249	2.762301
N	-1.741347	0.360782	-0.565047
N	-1.622446	0.946685	0.627595
N	-3.227467	1.935903	-0.572699
N	-3.737164	3.722315	1.456658
C	-0.959349	-0.779898	-0.857375
C	1.202747	-1.840166	-0.861738
C	0.406348	-0.726273	-0.632872
C	2.692681	-1.789155	-0.616124
C	-2.708915	0.972424	-1.293323
C	-1.559002	-1.935088	-1.331681
C	0.591215	-2.987116	-1.358621
C	2.871954	-0.737581	1.472207
C	-3.102035	0.640683	-2.662787
C	-0.772184	-3.040696	-1.597152
C	3.326860	0.583800	2.065320
C	-2.533189	1.884677	0.584899
C	-4.444738	0.758084	-3.014874
C	-2.172770	0.255891	-3.627252
C	3.097545	0.676977	3.584389
C	-4.854853	0.470176	-4.305595
C	-2.588013	-0.030556	-4.916929
C	-3.928869	0.069604	-5.257789
C	-2.772926	2.816511	1.725203
H	0.847040	0.191857	-0.267512
H	3.017944	-2.710081	-0.114193
H	3.216686	-1.758063	-1.575026
H	-2.627557	-1.980558	-1.489566
H	1.815013	-0.899716	1.718840
H	3.446550	-1.557795	1.922322
H	-1.219592	-3.950049	-1.972694
H	-5.162132	1.074974	-2.269947
H	-1.120710	0.194883	-3.382790
H	-5.900355	0.558850	-4.568507
H	-1.859034	-0.324936	-5.659828
H	-4.249973	-0.156514	-6.265855
H	-4.193891	3.740582	0.562155
H	-3.975101	4.408998	2.149131

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.730028
F2	C23	1.348882
F3	C23	1.348614
F4	C27	1.324330
F5	C27	1.335007
F6	C27	1.328395
O7	C20	1.397613
O7	C16	1.396812
O8	C31	1.207500
N9	N10	1.334097
N9	C17	1.356717
N9	C13	1.413551
N10	C24	1.308092
N11	C24	1.350807
N11	C17	1.310148
N12	C31	1.349945
N12	H45	1.003826
N12	H44	1.004524
C13	C15	1.385065
C13	C18	1.385285
C14	C15	1.388304
C14	C19	1.391531
C14	C16	1.510904
C15	H32	1.081970
C16	H33	1.098105
C16	H34	1.093179
C17	C21	1.462883
C18	H35	1.081113
C18	C22	1.382724
C19	C22	1.385144
C20	H37	1.097960
C20	H36	1.097379
C20	C23	1.518147
C21	C25	1.393054
C21	C26	1.393482
C22	H38	1.080800
C23	C27	1.539103
C24	C31	1.492006
C25	H39	1.081661
C25	C28	1.384574
C26	C29	1.384827
C26	H40	1.081810
C28	C30	1.387292
C28	H41	1.081693
C29	C30	1.387124
C29	H42	1.081651
C30	H43	1.081866

Total SCF energy

	Value	Units
Total Energy	-2061.54201079	Eh
Nuclear Repulsion	3285.60982350	Eh
Electronic Energy	-5347.15183430	Eh
One Electron Energy	-9368.91470373	Eh
Two Electron Energy	4021.76286944	Eh
Potential Energy	-4116.47289530	Eh
Kinetic Energy	2054.93088450	Eh
Virial Ratio	2.00321720
Dispersion correction	-0.022757419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.16583	32.90185	-1.26399
y	-1.14040	-0.08240	-1.22280
z	-31.84397	29.55369	-2.29027
μ [Debye]			7.33971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54201079	Eh
Final Single Point Energy	-2061.56476821
Nuclear Repulsion	3285.6098235	Eh
Dispersion correction	-0.022757419	Eh

Report data

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