flupoxam_CONF7_gas

Title:	flupoxam_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371916
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_CONF7_gas
Cl	1.398069	-4.311340	0.062683
F	4.066634	-0.593235	-0.518676
F	3.775548	1.483193	-1.110428
F	4.651856	0.141114	1.997524
F	4.153486	2.200356	1.572435
F	5.805517	1.251151	0.563098
O	1.846929	-0.138667	1.433965
O	-6.982580	-0.517835	0.495046
N	-2.929517	-0.323145	-0.152021
N	-4.177651	-0.707093	0.115523
N	-4.107742	1.490577	-0.286171
N	-6.826119	1.712344	0.091792
C	-1.879773	-1.267309	-0.095193
C	0.356575	-1.864827	0.583466
C	-0.689513	-0.950812	0.539544
C	1.653705	-1.522413	1.279298
C	-2.896865	1.008457	-0.410692
C	-2.072956	-2.519063	-0.658038
C	0.149661	-3.115836	0.009438
C	2.144598	0.575922	0.272756
C	-1.720228	1.780238	-0.818520
C	-1.052522	-3.448021	-0.595543
C	3.627772	0.611766	-0.084054
C	-4.854443	0.408882	0.027631
C	-0.872001	1.330430	-1.828097
C	-1.485445	3.017215	-0.225596
C	4.580620	1.056550	1.039881
C	0.203186	2.106936	-2.228835
C	-0.401287	3.784743	-0.620398
C	0.446037	3.330814	-1.620852
C	-6.330980	0.464583	0.233589
H	-0.572318	0.011980	1.018654
H	1.640337	-1.936889	2.290182
H	2.489512	-1.998515	0.761318
H	-3.015588	-2.767282	-1.125076
H	1.612271	0.198298	-0.609546
H	1.805692	1.602659	0.425141
H	-1.187070	-4.432052	-1.021727
H	-1.061275	0.382968	-2.316407
H	-2.156392	3.373097	0.544844
H	0.851614	1.758349	-3.021586
H	-0.221547	4.741434	-0.148564
H	1.289581	3.931965	-1.932895
H	-6.228836	2.479880	-0.159851
H	-7.814144	1.863567	0.185037

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	1.729331
F2	C23	1.354077
F3	C23	1.354499
F4	C27	1.326717
F5	C27	1.332047
F6	C27	1.328745
O7	C16	1.405706
O7	C20	1.395583
O8	C31	1.207513
N9	C13	1.413024
N9	N10	1.332979
N9	C17	1.356886
N10	C24	1.308118
N11	C24	1.351332
N11	C17	1.309262
N12	H44	1.004581
N12	C31	1.349880
N12	H45	1.003871
C13	C15	1.385561
C13	C18	1.386002
C14	C16	1.511283
C14	C19	1.391885
C14	C15	1.389839
C15	H32	1.081781
C16	H33	1.092637
C16	H34	1.092497
C17	C21	1.465075
C18	H35	1.080876
C18	C22	1.381360
C19	C22	1.386215
C20	C23	1.525911
C20	H36	1.097465
C20	H37	1.091910
C21	C26	1.391687
C21	C25	1.393220
C22	H38	1.080765
C23	C27	1.539150
C24	C31	1.491872
C25	H39	1.082569
C25	C28	1.385489
C26	C29	1.385773
C26	H40	1.081850
C28	H41	1.081862
C28	C30	1.387983
C29	H42	1.081754
C29	C30	1.387414
C30	H43	1.081813

Total SCF energy

	Value	Units
Total Energy	-2061.54241764	Eh
Nuclear Repulsion	3361.12061066	Eh
Electronic Energy	-5422.66302830	Eh
One Electron Energy	-9518.86441713	Eh
Two Electron Energy	4096.20138884	Eh
Potential Energy	-4116.46365445	Eh
Kinetic Energy	2054.92123682	Eh
Virial Ratio	2.00322211
Dispersion correction	-0.026251077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.57361	35.32147	0.74786
y	9.97792	-8.79745	1.18047
z	-7.32492	6.56458	-0.76034
μ [Debye]			4.04372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54241764	Eh
Final Single Point Energy	-2061.56866871
Nuclear Repulsion	3361.12061066	Eh
Dispersion correction	-0.026251077	Eh

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