Flometoquin_CONF337_gas

Title:	Flometoquin_CONF337_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348820
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF337_gas
F	7.108098	0.028818	-1.438779
F	5.260260	1.102445	-1.151581
F	6.202749	0.137152	0.512683
O	-2.373960	1.990636	1.437987
O	0.466928	-2.180774	1.273681
O	-1.055457	3.642037	1.767280
O	5.322313	-1.121301	-1.099399
O	-1.593484	3.120428	-0.353973
N	-4.353153	-0.752724	-0.939901
C	-2.453754	-0.160538	0.431868
C	-3.167637	-1.066330	-0.380562
C	-4.258696	1.422179	0.087522
C	-4.877494	0.422806	-0.723987
C	-3.047125	1.101889	0.631363
C	-1.216873	-0.549786	0.983126
C	-1.408500	-2.722005	-0.107840
C	-2.617433	-2.342162	-0.628298
C	-0.722048	-1.792356	0.710654
C	-6.218110	0.670312	-1.359151
C	-4.894463	2.762923	0.298846
C	-0.817366	-4.072301	-0.373976
C	-7.360834	0.231942	-0.444173
C	1.628590	-1.883213	0.637165
C	1.695800	-1.226037	-0.585300
C	2.796871	-2.285558	1.277231
C	-1.659073	2.946664	0.824855
C	2.933542	-0.959547	-1.153286
C	4.026644	-2.017038	0.707915
C	4.089073	-1.349121	-0.504506
C	-0.235710	4.716047	1.320398
C	5.954664	0.020419	-0.793372
H	-0.659398	0.117061	1.627754
H	-3.185712	-3.017466	-1.255371
H	-6.335737	1.720379	-1.632394
H	-6.257759	0.095191	-2.284096
H	-5.973244	2.680497	0.419707
H	-4.512839	3.259142	1.188834
H	-4.708029	3.421037	-0.552215
H	-0.618327	-4.612327	0.551965
H	-1.493790	-4.675988	-0.976057
H	0.129429	-3.999474	-0.912490
H	-7.275177	-0.828673	-0.210911
H	-7.361701	0.778591	0.499944
H	-8.326856	0.395138	-0.921880
H	0.798614	-0.908870	-1.099573
H	2.733386	-2.804990	2.223952
H	2.988023	-0.456248	-2.109112
H	4.933788	-2.337197	1.201988
H	-0.811020	5.453758	0.761185
H	0.583641	4.360317	0.695863
H	0.166162	5.174252	2.219158

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	C31	1.321753
F2	C31	1.334650
F3	C31	1.334523
O4	C14	1.376105
O4	C26	1.342007
O5	C18	1.371689
O5	C23	1.357628
O6	C30	1.423090
O6	C26	1.317597
O7	C31	1.340539
O7	C29	1.388049
O8	C26	1.193370
N9	C13	1.305153
N9	C11	1.347834
C10	C15	1.408998
C10	C11	1.410720
C10	C14	1.409117
C11	C17	1.411327
C12	C13	1.428357
C12	C20	1.498817
C12	C14	1.366109
C13	C19	1.503976
C15	H32	1.082131
C15	C18	1.364944
C16	C17	1.369918
C16	C21	1.497854
C16	C18	1.416120
C17	H33	1.082680
C19	H34	1.091393
C19	C22	1.528127
C19	H35	1.089890
C20	H36	1.088655
C20	H38	1.091868
C20	H37	1.088094
C21	H41	1.091660
C21	H39	1.090235
C21	H40	1.088342
C22	H42	1.089336
C22	H44	1.089970
C22	H43	1.090955
C23	C24	1.389539
C23	C25	1.391563
C24	H45	1.081672
C24	C27	1.387671
C25	C28	1.381508
C25	H46	1.081721
C27	H47	1.081611
C27	C29	1.381280
C28	H48	1.081444
C28	C29	1.385632
C30	H51	1.085920
C30	H50	1.089919
C30	H49	1.089917

Total SCF energy

	Value	Units
Total Energy	-1581.00236337	Eh
Nuclear Repulsion	3057.73724908	Eh
Electronic Energy	-4638.73961245	Eh
One Electron Energy	-8244.18905830	Eh
Two Electron Energy	3605.44944584	Eh
Potential Energy	-3155.83887163	Eh
Kinetic Energy	1574.83650826	Eh
Virial Ratio	2.00391524
Dispersion correction	-0.024897455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.47778	58.64128	-0.83650
y	2.22315	-1.69446	0.52868
z	1.23323	-0.74243	0.49080
μ [Debye]			2.80765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00236337	Eh
Final Single Point Energy	-1581.02726082
Nuclear Repulsion	3057.73724908	Eh
Dispersion correction	-0.024897455	Eh

Report data

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