Flometoquin_CONF188_gas

Title:	Flometoquin_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348839
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_CONF188_gas
F	6.648470	-1.184774	-0.222293
F	7.168608	0.532179	0.967641
F	6.048164	-1.095960	1.833535
O	-1.677635	2.118215	0.171344
O	0.490832	-2.357041	-0.953411
O	-0.628938	3.737876	-0.745431
O	5.112316	0.312478	0.390286
O	-2.518409	3.011023	-1.725640
N	-4.591934	-0.801574	0.419527
C	-2.301244	-0.163126	-0.014707
C	-3.324956	-1.125132	0.091981
C	-3.949027	1.506930	0.603914
C	-4.899148	0.440120	0.664398
C	-2.674875	1.172819	0.242827
C	-0.996096	-0.565198	-0.363093
C	-1.750715	-2.880398	-0.498650
C	-3.014365	-2.477177	-0.163564
C	-0.738714	-1.890369	-0.587648
C	-6.331313	0.742741	1.020090
C	-4.357945	2.916101	0.904166
C	-1.424053	-4.316036	-0.772328
C	-7.263276	-0.453015	0.937601
C	1.621530	-1.691701	-0.587273
C	2.566263	-1.433943	-1.568922
C	1.860909	-1.321451	0.730788
C	-1.692444	2.967642	-0.865589
C	3.751627	-0.796613	-1.238008
C	3.041083	-0.677769	1.059462
C	3.975127	-0.414213	0.072006
C	-0.466835	4.736428	-1.745234
C	6.221222	-0.358677	0.736040
H	-0.207405	0.170800	-0.443782
H	-3.817960	-3.197792	-0.079774
H	-6.363963	1.163966	2.031157
H	-6.695704	1.543212	0.368111
H	-4.836242	3.377942	0.038255
H	-5.068545	2.954910	1.728361
H	-3.512391	3.540136	1.187061
H	-0.645223	-4.688308	-0.105791
H	-2.305410	-4.940922	-0.640205
H	-1.063650	-4.458169	-1.791966
H	-8.278795	-0.152759	1.195559
H	-7.278359	-0.877266	-0.064781
H	-6.958105	-1.244606	1.619050
H	2.371100	-1.731924	-2.590278
H	1.126644	-1.528129	1.497857
H	4.481449	-0.577932	-2.004945
H	3.225713	-0.371512	2.079818
H	-1.296403	5.443604	-1.742572
H	-0.380731	4.299070	-2.739747
H	0.453606	5.256425	-1.496527

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	1.335432
F2	C31	1.320910
F3	C31	1.333428
O4	C26	1.340513
O4	C14	1.375998
O5	C23	1.362062
O5	C18	1.365045
O6	C30	1.422318
O6	C26	1.318614
O7	C31	1.341517
O7	C29	1.386572
O8	C26	1.193226
N9	C13	1.302362
N9	C11	1.348039
C10	C11	1.408838
C10	C14	1.410912
C10	C15	1.409413
C11	C17	1.410601
C12	C13	1.429850
C12	C20	1.497708
C12	C14	1.365825
C13	C19	1.506384
C15	H32	1.081775
C15	C18	1.368484
C16	C21	1.497553
C16	C17	1.368094
C16	C18	1.418529
C17	H33	1.082623
C19	H34	1.095789
C19	H35	1.094811
C19	C22	1.518286
C20	H37	1.088924
C20	H38	1.088306
C20	H36	1.091727
C21	H40	1.088453
C21	H41	1.090758
C21	H39	1.090612
C22	H44	1.088172
C22	H42	1.089943
C22	H43	1.088571
C23	C25	1.389846
C23	C24	1.386576
C24	H45	1.081688
C24	C27	1.385923
C25	C28	1.383894
C25	H46	1.081784
C27	H47	1.081043
C27	C29	1.382866
C28	H48	1.081207
C28	C29	1.384547
C30	H49	1.090086
C30	H50	1.089840
C30	H51	1.086031

Total SCF energy

	Value	Units
Total Energy	-1581.00258018	Eh
Nuclear Repulsion	3046.05905167	Eh
Electronic Energy	-4627.06163185	Eh
One Electron Energy	-8220.96816316	Eh
Two Electron Energy	3593.90653131	Eh
Potential Energy	-3155.83794743	Eh
Kinetic Energy	1574.83536724	Eh
Virial Ratio	2.00391610
Dispersion correction	-0.024131606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.00731	62.72093	-0.28638
y	5.61103	-4.89023	0.72080
z	-3.93097	3.84226	-0.08871
μ [Debye]			1.98428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00258018	Eh
Final Single Point Energy	-1581.02671179
Nuclear Repulsion	3046.05905167	Eh
Dispersion correction	-0.024131606	Eh

Report data

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