Flometoquin_CONF288_gas

Title:	Flometoquin_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348824
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_CONF288_gas
F	5.899915	-1.252943	1.849827
F	6.735648	-1.301983	-0.121185
F	7.195911	0.345431	1.195918
O	-1.771803	2.107328	0.064062
O	0.545554	-2.284237	-1.051599
O	-0.760124	3.768319	-0.818790
O	5.217748	0.258493	0.360896
O	-2.599578	2.981363	-1.846819
N	-4.594799	-0.903212	0.285841
C	-2.322187	-0.189072	-0.124306
C	-3.312348	-1.186650	-0.012803
C	-4.035820	1.430948	0.449786
C	-4.949296	0.335462	0.498794
C	-2.742815	1.133856	0.116851
C	-1.002011	-0.545819	-0.466743
C	-1.666826	-2.890513	-0.560234
C	-2.946462	-2.531732	-0.236771
C	-0.695637	-1.861880	-0.675368
C	-6.399780	0.553471	0.836523
C	-4.484300	2.833884	0.729522
C	-1.279513	-4.318004	-0.797294
C	-6.659831	0.452937	2.338748
C	1.666122	-1.609681	-0.673426
C	2.645906	-1.407375	-1.634910
C	1.870458	-1.189903	0.636619
C	-1.792732	2.962138	-0.967899
C	3.845332	-0.806577	-1.285313
C	3.063459	-0.580111	0.981928
C	4.044539	-0.399020	0.020757
C	-0.609046	4.775863	-1.811580
C	6.241555	-0.487141	0.814483
H	-0.241589	0.217845	-0.562219
H	-3.720195	-3.282858	-0.139370
H	-6.749069	1.515676	0.457527
H	-6.975154	-0.216098	0.321653
H	-3.664861	3.464356	1.070906
H	-4.906721	3.295583	-0.164913
H	-5.246131	2.861839	1.506176
H	-0.943021	-4.477488	-1.822592
H	-0.464273	-4.629955	-0.143432
H	-2.125577	-4.979086	-0.617377
H	-7.720300	0.577120	2.558617
H	-6.349902	-0.521973	2.713447
H	-6.113882	1.211948	2.901147
H	2.471264	-1.729278	-2.652963
H	1.104799	-1.337564	1.387315
H	4.610883	-0.641310	-2.031910
H	3.224923	-0.241473	1.996368
H	-1.462078	5.454465	-1.825484
H	-0.485749	4.345113	-2.805043
H	0.287354	5.325615	-1.540154

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	1.332332
F2	C31	1.335504
F3	C31	1.322673
O4	C26	1.340180
O4	C14	1.375972
O5	C23	1.361511
O5	C18	1.363998
O6	C30	1.422533
O6	C26	1.318499
O7	C29	1.387241
O7	C31	1.345322
O8	C26	1.193260
N9	C13	1.305883
N9	C11	1.346925
C10	C11	1.409969
C10	C14	1.408979
C10	C15	1.409750
C11	C17	1.411836
C12	C20	1.499205
C12	C14	1.367835
C12	C13	1.427210
C13	C19	1.505155
C15	H32	1.081915
C15	C18	1.367262
C16	C21	1.497978
C16	C17	1.367779
C16	C18	1.419348
C17	H33	1.082746
C19	C22	1.527879
C19	H35	1.090130
C19	H34	1.091549
C20	H38	1.088283
C20	H36	1.088815
C20	H37	1.091613
C21	H39	1.090824
C21	H40	1.090626
C21	H41	1.088680
C22	H42	1.090118
C22	H43	1.089452
C22	H44	1.091078
C23	C25	1.390750
C23	C24	1.387572
C24	H45	1.081921
C24	C27	1.386290
C25	H46	1.082396
C25	C28	1.383595
C27	H47	1.082030
C27	C29	1.382608
C28	C29	1.385338
C28	H48	1.081589
C30	H50	1.089824
C30	H51	1.086017
C30	H49	1.090118

Total SCF energy

	Value	Units
Total Energy	-1581.00192943	Eh
Nuclear Repulsion	3043.44984068	Eh
Electronic Energy	-4624.45177011	Eh
One Electron Energy	-8215.65693729	Eh
Two Electron Energy	3591.20516718	Eh
Potential Energy	-3155.81204377	Eh
Kinetic Energy	1574.81011434	Eh
Virial Ratio	2.00393179
Dispersion correction	-0.024326222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.71951	61.37893	-0.34058
y	8.17202	-7.41263	0.75938
z	-1.65589	1.57730	-0.07859
μ [Debye]			2.12486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00192943	Eh
Final Single Point Energy	-1581.02625566
Nuclear Repulsion	3043.44984068	Eh
Dispersion correction	-0.024326222	Eh

Report data

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